(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate

C45H43ClN2O4 — CID 15476172

About (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate

(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate (PubChem CID 15476172) has the molecular formula C45H43ClN2O4 and a molecular weight of 711.30 g/mol. Its IUPAC name is (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate.

Molecular Properties

• Compound Name: (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
• PubChem CID: 15476172
• Molecular Formula: C45H43ClN2O4
• Molecular Weight: 711.30 g/mol
• Exact Mass: 710.29
• IUPAC Name: (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate
• SMILES: CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2c2ccccc2)C(C)(C)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C45H43N2.ClHO4/c1-44(2)39(46(5)37-26-22-30-14-10-12-18-35(30)42(37)44)28-24-33-20-21-34(41(33)32-16-8-7-9-17-32)25-29-40-45(3,4)43-36-19-13-11-15-31(36)23-27-38(43)47(40)6;2-1(3,4)5/h7-19,22-29H,20-21H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: TZPXONCHBPYPGY-UHFFFAOYSA-M
• XLogP: 6.28
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.30
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate?

The IUPAC name of (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate (CID 15476172) is (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate.

What is the SMILES notation for (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate?

The canonical SMILES for (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate is CN1/C(=C\C=C2/CCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2c2ccccc2)C(C)(C)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate?

The InChIKey is TZPXONCHBPYPGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H43N2.ClHO4/c1-44(2)39(46(5)37-26-22-30-14-10-12-18-35(30)42(37)44)28-24-33-20-21-34(41(33)32-16-8-7-9-17-32)25-29-40-45(3,4)43-36-19-13-11-15-31(36)23-27-38(43)47(40)6;2-1(3,4)5/h7-19,22-29H,20-21H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate?

(2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate has a molecular weight of 711.30 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,1,3-trimethyl-2-[(2E)-2-[2-phenyl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]benzo[e]indole perchlorate is sourced from PubChem (CID 15476172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).