2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium

C42H44ClN2+ — CID 173495513

About 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium

2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 173495513) has the molecular formula C42H44ClN2+ and a molecular weight of 612.28 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
• PubChem CID: 173495513
• Molecular Formula: C42H44ClN2+
• Molecular Weight: 612.28 g/mol
• Exact Mass: 611.32
• IUPAC Name: 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium
• SMILES: CCN1C(=CC=C2C=CC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)C(C)=C1/C=C\c1ccccc1
• InChI: InChI=1S/C42H44ClN2/c1-8-44-35(25-19-30-15-11-10-12-16-30)29(3)41(4,5)37(44)27-23-32-20-21-33(40(32)43)24-28-38-42(6,7)39-34-18-14-13-17-31(34)22-26-36(39)45(38)9-2/h10-28H,8-9H2,1-7H3/q+1/b25-19-
• InChIKey: ZRGORXBHXAIEFR-PLRJNAJWSA-N
• XLogP: 11.01
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.28
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium (CID 173495513) is 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium is CCN1C(=CC=C2C=CC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)C(C)=C1/C=C\c1ccccc1.

What is the InChIKey of 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?

The InChIKey is ZRGORXBHXAIEFR-PLRJNAJWSA-N. The full InChI is InChI=1S/C42H44ClN2/c1-8-44-35(25-19-30-15-11-10-12-16-30)29(3)41(4,5)37(44)27-23-32-20-21-33(40(32)43)24-28-38-42(6,7)39-34-18-14-13-17-31(34)22-26-36(39)45(38)9-2/h10-28H,8-9H2,1-7H3/q+1/b25-19-.

What are the key properties of 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium?

2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 612.28 g/mol, XLogP of 11.01, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-[1-ethyl-3,3,4-trimethyl-5-[(Z)-2-phenylethenyl]pyrrol-2-ylidene]ethylidene]cyclopenta-1,4-dien-1-yl]ethenyl]-3-ethyl-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 173495513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).