Geometry & MOs

Info

ID:	51359
PubChem CID:	12014013
Reduced:	O3C43H60 (2)
Stoich.:	A3B43C60 (2)
Weight, g/mol:	810.218606
ΔH_f, kcal/mol:	-316.02
Dipole, Da:	1.19
IP(EA), eV:	-8.59(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E,6E)-2,9,16,19,22,25,32,35,38,41-decaoxatetracyclo[40.4.0.010,15.026,31]hexatetraconta-1(46),4,6,10,12,14,26,28,30,42,44-undecaene-3,8-dione;formaldehyde;iron

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCOC1=C2CC3=CC(=CC(=C3OC(=O)C4=CC=CC=C4)CC5=C(C(=CC(=C5)C(C)(C)C)CC6=C(C(=CC(=C6)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OC(=O)C7=CC=CC=C7)OCCCCCCCCCCCCCC)C(C)(C)C

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCCCCCCCCCCCCCOC1=C2CC3=CC(=CC(=C3OC(=O)C4=CC=CC=C4)CC5=C(C(=CC(=C5)C(C)(C)C)CC6=C(C(=CC(=C6)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OC(=O)C7=CC=CC=C7)OCCCCCCCCCCCCCC)C(C)(C)C

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCCCCCCCCCCCCCOC1=C2CC3=CC(=CC(=C3OC(=O)C4=CC=CC=C4)CC5=C(C(=CC(=C5)C(C)(C)C)CC6=C(C(=CC(=C6)C(C)(C)C)CC1=CC(=C2)C(C)(C)C)OC(=O)C7=CC=CC=C7)OCCCCCCCCCCCCCC)C(C)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):