(2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate

C51H45ClN2O4 — CID 170987682

About (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate

(2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate (PubChem CID 170987682) has the molecular formula C51H45ClN2O4 and a molecular weight of 785.38 g/mol. Its IUPAC name is (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate.

Molecular Properties

• Compound Name: (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
• PubChem CID: 170987682
• Molecular Formula: C51H45ClN2O4
• Molecular Weight: 785.38 g/mol
• Exact Mass: 784.31
• IUPAC Name: (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate
• SMILES: CC1(C)C(/C=C/C2=C(c3cccc4ccccc34)C(=C/C=C3/N(c4ccccc4)c4ccccc4C3(C)C)CC2)=[N+](c2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C51H45N2.ClHO4/c1-50(2)43-26-13-15-28-45(43)52(39-20-7-5-8-21-39)47(50)34-32-37-30-31-38(49(37)42-25-17-19-36-18-11-12-24-41(36)42)33-35-48-51(3,4)44-27-14-16-29-46(44)53(48)40-22-9-6-10-23-40;2-1(3,4)5/h5-29,32-35H,30-31H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: SZXYULPSYMKLJL-UHFFFAOYSA-M
• XLogP: 8.39
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.38
LogP ≤ 5	8.39
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 (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate?

The IUPAC name of (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate (CID 170987682) is (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate.

What is the SMILES notation for (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate?

The canonical SMILES for (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate is CC1(C)C(/C=C/C2=C(c3cccc4ccccc34)C(=C/C=C3/N(c4ccccc4)c4ccccc4C3(C)C)CC2)=[N+](c2ccccc2)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate?

The InChIKey is SZXYULPSYMKLJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H45N2.ClHO4/c1-50(2)43-26-13-15-28-45(43)52(39-20-7-5-8-21-39)47(50)34-32-37-30-31-38(49(37)42-25-17-19-36-18-11-12-24-41(36)42)33-35-48-51(3,4)44-27-14-16-29-46(44)53(48)40-22-9-6-10-23-40;2-1(3,4)5/h5-29,32-35H,30-31H2,1-4H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate?

(2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate has a molecular weight of 785.38 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-naphthalen-1-ylcyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole perchlorate is sourced from PubChem (CID 170987682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).