3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole

C80H76N4+2 — CID 76584407

IUPAC3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole
SMILESC[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccccc6C5(C)Cc5ccccc5)C(C)(Cc5ccccc5)c5ccccc54)cc3)c3ccccc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C80H76N4/c1-77(53-59-29-11-7-12-30-59)65-37-19-23-41-69(65)81(5)73(77)45-27-47-75-79(3,55-61-33-15-9-16-34-61)67-39-21-25-43-71(67)83(75)57-63-49-51-64(52-50-63)58-84-72-44-26-22-40-68(72)80(4,56-62-35-17-10-18-36-62)76(84)48-28-46-74-78(2,54-60-31-13-8-14-32-60)66-38-20-24-42-70(66)82(74)6/h7-52H,53-58H2,1-6H3/q+2
InChIKeyVTPSSWRVTFWRMH-UHFFFAOYSA-N
MW1093.52 g/mol
LogP17.47
Rot. Bonds16

About 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole

3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole (PubChem CID 76584407) has the molecular formula C80H76N4+2 and a molecular weight of 1093.52 g/mol. Its IUPAC name is 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole.

Molecular Properties

Compound Name3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole
PubChem CID76584407
Molecular FormulaC80H76N4+2
Molecular Weight1093.52 g/mol
Exact Mass1092.61
IUPAC Name3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole
SMILESC[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccccc6C5(C)Cc5ccccc5)C(C)(Cc5ccccc5)c5ccccc54)cc3)c3ccccc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C80H76N4/c1-77(53-59-29-11-7-12-30-59)65-37-19-23-41-69(65)81(5)73(77)45-27-47-75-79(3,55-61-33-15-9-16-34-61)67-39-21-25-43-71(67)83(75)57-63-49-51-64(52-50-63)58-84-72-44-26-22-40-68(72)80(4,56-62-35-17-10-18-36-62)76(84)48-28-46-74-78(2,54-60-31-13-8-14-32-60)66-38-20-24-42-70(66)82(74)6/h7-52H,53-58H2,1-6H3/q+2
InChIKeyVTPSSWRVTFWRMH-UHFFFAOYSA-N
XLogP17.47
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.52
LogP ≤ 517.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole with MolForge

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Related Compounds

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
2'-[3-[1-benzyl-3-[[4-[[1-benzyl-1-methyl-2-[3-(1'-methylspiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]benzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-1'-methylspiro[cyclohexane-1,3'-indol-1-ium] diperchlorate
CID 158275963
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
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-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
3-benzyl-2-[9-(3-benzyl-1,3-dimethyl-5-nitroindol-1-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-5-nitroindole
CID 76785083
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-2-[(E,3E)-3-(3,3-dibenzyl-1,5-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
CID 89142585
2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]
CID 76584430
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
(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
CID 66572090
(2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole
CID 58434205

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole?
The IUPAC name of 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole (CID 76584407) is 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole.
What is the SMILES notation for 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole?
The canonical SMILES for 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole is C[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6ccccc6C5(C)Cc5ccccc5)C(C)(Cc5ccccc5)c5ccccc54)cc3)c3ccccc3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole?
The InChIKey is VTPSSWRVTFWRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76N4/c1-77(53-59-29-11-7-12-30-59)65-37-19-23-41-69(65)81(5)73(77)45-27-47-75-79(3,55-61-33-15-9-16-34-61)67-39-21-25-43-71(67)83(75)57-63-49-51-64(52-50-63)58-84-72-44-26-22-40-68(72)80(4,56-62-35-17-10-18-36-62)76(84)48-28-46-74-78(2,54-60-31-13-8-14-32-60)66-38-20-24-42-70(66)82(74)6/h7-52H,53-58H2,1-6H3/q+2.
What are the key properties of 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole?
3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole has a molecular weight of 1093.52 g/mol, XLogP of 17.47, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[[4-[[3-benzyl-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindol-1-yl]methyl]phenyl]methyl]-2-[3-(3-benzyl-1,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3-methylindole is sourced from PubChem (CID 76584407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).