2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C84H78Cl2N4+2 — CID 59237575

About 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 59237575) has the molecular formula C84H78Cl2N4+2 and a molecular weight of 1214.48 g/mol. Its IUPAC name is 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 59237575
• Molecular Formula: C84H78Cl2N4+2
• Molecular Weight: 1214.48 g/mol
• Exact Mass: 1212.56
• IUPAC Name: 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: CC(c1cc2c(cc1Cl)C(Cc1ccccc1)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc4ccccc4c3C1(C)C)N2C)c1cc2c(cc1Cl)C(Cc1ccccc1)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc4ccccc4c3C1(C)C)N2C
• InChI: InChI=1S/C84H78Cl2N4/c1-56(65-48-73-67(50-69(65)85)83(52-57-28-14-10-15-29-57,53-58-30-16-11-17-31-58)77(89(73)8)42-26-40-75-81(2,3)79-63-38-24-22-36-61(63)44-46-71(79)87(75)6)66-49-74-68(51-70(66)86)84(54-59-32-18-12-19-33-59,55-60-34-20-13-21-35-60)78(90(74)9)43-27-41-76-82(4,5)80-64-39-25-23-37-62(64)45-47-72(80)88(76)7/h10-51,56H,52-55H2,1-9H3/q+2
• InChIKey: MFPVQKXNHLPFOS-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.48
LogP ≤ 5	20.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 59237575) is 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is CC(c1cc2c(cc1Cl)C(Cc1ccccc1)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc4ccccc4c3C1(C)C)N2C)c1cc2c(cc1Cl)C(Cc1ccccc1)(Cc1ccccc1)/C(=C\C=C\C1=[N+](C)c3ccc4ccccc4c3C1(C)C)N2C.

What is the InChIKey of 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is MFPVQKXNHLPFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H78Cl2N4/c1-56(65-48-73-67(50-69(65)85)83(52-57-28-14-10-15-29-57,53-58-30-16-11-17-31-58)77(89(73)8)42-26-40-75-81(2,3)79-63-38-24-22-36-61(63)44-46-71(79)87(75)6)66-49-74-68(51-70(66)86)84(54-59-32-18-12-19-33-59,55-60-34-20-13-21-35-60)78(90(74)9)43-27-41-76-82(4,5)80-64-39-25-23-37-62(64)45-47-72(80)88(76)7/h10-51,56H,52-55H2,1-9H3/q+2.

What are the key properties of 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 1214.48 g/mol, XLogP of 20.09, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-[3,3-dibenzyl-5-chloro-6-[1-[(2E)-3,3-dibenzyl-5-chloro-1-methyl-2-[(E)-3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]indol-6-yl]ethyl]-1-methylindol-2-ylidene]prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 59237575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).