(2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole

C41H33Cl2N2+ — CID 45115001

About (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole

(2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole (PubChem CID 45115001) has the molecular formula C41H33Cl2N2+ and a molecular weight of 624.64 g/mol. Its IUPAC name is (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole.

Molecular Properties

• Compound Name: (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole
• PubChem CID: 45115001
• Molecular Formula: C41H33Cl2N2+
• Molecular Weight: 624.64 g/mol
• Exact Mass: 623.20
• IUPAC Name: (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole
• SMILES: CCn1/c(=C\C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(Cl)c5cccc3c45)=C2c2ccccc2)c2cccc3c(Cl)ccc1c32
• InChI: InChI=1S/C41H33Cl2N2/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2/h5-15,18-25H,3-4,16-17H2,1-2H3/q+1
• InChIKey: KQCIIWYKYUWGGP-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 7.94 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	10.67
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 (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole?

The IUPAC name of (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole (CID 45115001) is (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole.

What is the SMILES notation for (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole?

The canonical SMILES for (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole is CCn1/c(=C\C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(Cl)c5cccc3c45)=C2c2ccccc2)c2cccc3c(Cl)ccc1c32.

What is the InChIKey of (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole?

The InChIKey is KQCIIWYKYUWGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33Cl2N2/c1-3-44-35(31-14-8-12-29-33(42)20-24-37(44)40(29)31)22-18-27-16-17-28(39(27)26-10-6-5-7-11-26)19-23-36-32-15-9-13-30-34(43)21-25-38(41(30)32)45(36)4-2/h5-15,18-25H,3-4,16-17H2,1-2H3/q+1.

What are the key properties of (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole?

(2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole has a molecular weight of 624.64 g/mol, XLogP of 10.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-chloro-2-[(2Z)-2-[3-[(E)-2-(6-chloro-1-ethylbenzo[cd]indol-1-ium-2-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole is sourced from PubChem (CID 45115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).