2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium

C76H70N6O4+2 — CID 76584386

IUPAC2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILESCN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6ccccc6C5(C)Cc5ccc([N+](=O)[O-])cc5)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C76H70N6O4/c1-73(2)67(27-17-29-69-75(5,61-23-13-15-25-63(61)77(69)7)47-51-35-41-57(42-36-51)81(83)84)79(65-45-39-55-19-9-11-21-59(55)71(65)73)49-53-31-33-54(34-32-53)50-80-66-46-40-56-20-10-12-22-60(56)72(66)74(3,4)68(80)28-18-30-70-76(6,62-24-14-16-26-64(62)78(70)8)48-52-37-43-58(44-38-52)82(85)86/h9-46H,47-50H2,1-8H3/q+2
InChIKeyGBBRNURFVUHFRD-UHFFFAOYSA-N
MW1131.43 g/mol
LogP17.14
Rot. Bonds14

About 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium

2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 76584386) has the molecular formula C76H70N6O4+2 and a molecular weight of 1131.43 g/mol. Its IUPAC name is 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium
PubChem CID76584386
Molecular FormulaC76H70N6O4+2
Molecular Weight1131.43 g/mol
Exact Mass1130.54
IUPAC Name2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILESCN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6ccccc6C5(C)Cc5ccc([N+](=O)[O-])cc5)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIInChI=1S/C76H70N6O4/c1-73(2)67(27-17-29-69-75(5,61-23-13-15-25-63(61)77(69)7)47-51-35-41-57(42-36-51)81(83)84)79(65-45-39-55-19-9-11-21-59(55)71(65)73)49-53-31-33-54(34-32-53)50-80-66-46-40-56-20-10-12-22-60(56)72(66)74(3,4)68(80)28-18-30-70-76(6,62-24-14-16-26-64(62)78(70)8)48-52-37-43-58(44-38-52)82(85)86/h9-46H,47-50H2,1-8H3/q+2
InChIKeyGBBRNURFVUHFRD-UHFFFAOYSA-N
XLogP17.14
TPSA98.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.43
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium with MolForge

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Related Compounds

3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole
CID 76584483
2-[3-[5-bromo-1,3-dimethyl-7-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[3-[2-[3-[5-bromo-1,3-dimethyl-7-nitro-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-2,2-dimethylpropyl]-1,1-dimethylbenzo[e]indol-3-ium
CID 76584414
1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 58747407
1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 76785085
1-[(2E)-1,3-dimethyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]propan-2-one
CID 59207695
4',6'-dichloro-2'-[3-[3-[[4-[[2-[3-(4',6'-dichloro-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indole]
CID 76584470
2-[3-[1-butyl-3-[[4-[[1-butyl-3-methyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-3-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium diiodide
CID 161148865
1-benzyl-2-[3-[6-bromo-1-[[4-[[6-bromo-3,3-dimethyl-5-nitro-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 76584461
2-[(E,3E)-3-[1,3-dimethyl-3-(naphthalen-2-ylmethyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-propylindol-1-ium
CID 59307304
1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59172023
(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
CID 159233020
2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1-[[4-[[4-[[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethylbenzo[e]indole;1-[[4-[[4-[[1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]methyl]phenyl]methyl]phenyl]methyl]-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 158156351

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium?
The IUPAC name of 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium (CID 76584386) is 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium.
What is the SMILES notation for 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium?
The canonical SMILES for 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium is CN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6ccccc6C5(C)Cc5ccc([N+](=O)[O-])cc5)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21.
What is the InChIKey of 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium?
The InChIKey is GBBRNURFVUHFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H70N6O4/c1-73(2)67(27-17-29-69-75(5,61-23-13-15-25-63(61)77(69)7)47-51-35-41-57(42-36-51)81(83)84)79(65-45-39-55-19-9-11-21-59(55)71(65)73)49-53-31-33-54(34-32-53)50-80-66-46-40-56-20-10-12-22-60(56)72(66)74(3,4)68(80)28-18-30-70-76(6,62-24-14-16-26-64(62)78(70)8)48-52-37-43-58(44-38-52)82(85)86/h9-46H,47-50H2,1-8H3/q+2.
What are the key properties of 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium?
2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 1131.43 g/mol, XLogP of 17.14, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-3-[[4-[[2-[3-[1,3-dimethyl-3-[(4-nitrophenyl)methyl]indol-2-ylidene]prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 76584386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).