4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide

C54H48BrClN2O4 — CID 137256670

About 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide

4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide (PubChem CID 137256670) has the molecular formula C54H48BrClN2O4 and a molecular weight of 904.35 g/mol. Its IUPAC name is 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide.

Molecular Properties

• Compound Name: 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide
• PubChem CID: 137256670
• Molecular Formula: C54H48BrClN2O4
• Molecular Weight: 904.35 g/mol
• Exact Mass: 902.25
• IUPAC Name: 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(Cc4ccc(C(=O)O)cc4)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](Cc2ccc(C(=O)O)cc2)c2ccc3ccccc3c21.[Br-]
• InChI: InChI=1S/C54H47ClN2O4.BrH/c1-53(2)46(56(32-34-16-20-40(21-17-34)51(58)59)44-28-24-36-10-5-7-14-42(36)48(44)53)30-26-38-12-9-13-39(50(38)55)27-31-47-54(3,4)49-43-15-8-6-11-37(43)25-29-45(49)57(47)33-35-18-22-41(23-19-35)52(60)61;/h5-8,10-11,14-31H,9,12-13,32-33H2,1-4H3,(H-,58,59,60,61);1H
• InChIKey: BAUXJOQQUWDIAO-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.35
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide?

The IUPAC name of 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide (CID 137256670) is 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide.

What is the SMILES notation for 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide?

The canonical SMILES for 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(Cc4ccc(C(=O)O)cc4)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](Cc2ccc(C(=O)O)cc2)c2ccc3ccccc3c21.[Br-].

What is the InChIKey of 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide?

The InChIKey is BAUXJOQQUWDIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47ClN2O4.BrH/c1-53(2)46(56(32-34-16-20-40(21-17-34)51(58)59)44-28-24-36-10-5-7-14-42(36)48(44)53)30-26-38-12-9-13-39(50(38)55)27-31-47-54(3,4)49-43-15-8-6-11-37(43)25-29-45(49)57(47)33-35-18-22-41(23-19-35)52(60)61;/h5-8,10-11,14-31H,9,12-13,32-33H2,1-4H3,(H-,58,59,60,61);1H.

What are the key properties of 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide?

4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide has a molecular weight of 904.35 g/mol, XLogP of 10.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide is sourced from PubChem (CID 137256670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).