1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole

C67H63N2+ — CID 123796792

IUPAC1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
SMILESCCCN1C(=CC=C/C=C/C=C\C=C\C2=[N+](CCC)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C67H63N2/c1-3-46-68-60-44-42-56-36-24-26-38-58(56)64(60)66(48-52-28-14-10-15-29-52,49-53-30-16-11-17-31-53)62(68)40-22-8-6-5-7-9-23-41-63-67(50-54-32-18-12-19-33-54,51-55-34-20-13-21-35-55)65-59-39-27-25-37-57(59)43-45-61(65)69(63)47-4-2/h5-45H,3-4,46-51H2,1-2H3/q+1
InChIKeyMJULQFBYGUBBAQ-UHFFFAOYSA-N
MW896.26 g/mol
LogP15.99
Rot. Bonds17

About 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole

1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole (PubChem CID 123796792) has the molecular formula C67H63N2+ and a molecular weight of 896.26 g/mol. Its IUPAC name is 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole.

Molecular Properties

Compound Name1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
PubChem CID123796792
Molecular FormulaC67H63N2+
Molecular Weight896.26 g/mol
Exact Mass895.50
IUPAC Name1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole
SMILESCCCN1C(=CC=C/C=C/C=C\C=C\C2=[N+](CCC)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
InChIInChI=1S/C67H63N2/c1-3-46-68-60-44-42-56-36-24-26-38-58(56)64(60)66(48-52-28-14-10-15-29-52,49-53-30-16-11-17-31-53)62(68)40-22-8-6-5-7-9-23-41-63-67(50-54-32-18-12-19-33-54,51-55-34-20-13-21-35-55)65-59-39-27-25-37-57(59)43-45-61(65)69(63)47-4-2/h5-45H,3-4,46-51H2,1-2H3/q+1
InChIKeyMJULQFBYGUBBAQ-UHFFFAOYSA-N
XLogP15.99
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.26
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole with MolForge

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Related Compounds

1,1-dibenzyl-2-[3-(1,1-dibenzyl-3-ethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-propylbenzo[e]indol-3-ium
CID 72562953
3-propyl-2-[(1E,3E,5E,7E,9E)-9-(3-propylspiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene)nona-1,3,5,7-tetraenyl]spiro[benzo[e]indol-3-ium-1,1'-cyclohexane]
CID 58434312
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-methylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-methylbenzo[e]indole
CID 123543919
(2E)-1,1-dimethyl-3-propyl-2-[(2E,4E,6E)-7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indole;ethane
CID 171840911
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid
CID 163782720
(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424734
1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901
(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 58151702
2-[7-[1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indole
CID 76689767
3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
CID 177398297
acetaldehyde;formaldehyde;(2Z)-3-hexyl-2-[(2E,4E,6E)-7-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indole
CID 144810967

Frequently Asked Questions

What is the IUPAC name of 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole?
The IUPAC name of 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole (CID 123796792) is 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole.
What is the SMILES notation for 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole?
The canonical SMILES for 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole is CCCN1C(=CC=C/C=C/C=C\C=C\C2=[N+](CCC)c3ccc4ccccc4c3C2(Cc2ccccc2)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.
What is the InChIKey of 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole?
The InChIKey is MJULQFBYGUBBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H63N2/c1-3-46-68-60-44-42-56-36-24-26-38-58(56)64(60)66(48-52-28-14-10-15-29-52,49-53-30-16-11-17-31-53)62(68)40-22-8-6-5-7-9-23-41-63-67(50-54-32-18-12-19-33-54,51-55-34-20-13-21-35-55)65-59-39-27-25-37-57(59)43-45-61(65)69(63)47-4-2/h5-45H,3-4,46-51H2,1-2H3/q+1.
What are the key properties of 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole?
1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole has a molecular weight of 896.26 g/mol, XLogP of 15.99, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibenzyl-2-[(4E,6Z,8E)-9-(1,1-dibenzyl-3-propylbenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-3-propylbenzo[e]indole is sourced from PubChem (CID 123796792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).