N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

C53H48N3+ — CID 76652688

About N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 76652688) has the molecular formula C53H48N3+ and a molecular weight of 726.99 g/mol. Its IUPAC name is N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
• PubChem CID: 76652688
• Molecular Formula: C53H48N3+
• Molecular Weight: 726.99 g/mol
• Exact Mass: 726.38
• IUPAC Name: N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
• SMILES: CC1(C)C(=CC=C2CCC(C=CC3=[N+](c4ccccc4)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)N(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C53H48N3/c1-52(2)45-29-17-19-31-47(45)55(43-25-13-7-14-26-43)49(52)37-35-39-33-34-40(51(39)54(41-21-9-5-10-22-41)42-23-11-6-12-24-42)36-38-50-53(3,4)46-30-18-20-32-48(46)56(50)44-27-15-8-16-28-44/h5-32,35-38H,33-34H2,1-4H3/q+1
• InChIKey: QVLANJVBWSACCU-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.99
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The IUPAC name of N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 76652688) is N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

What is the SMILES notation for N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The canonical SMILES for N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CC1(C)C(=CC=C2CCC(C=CC3=[N+](c4ccccc4)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)N(c2ccccc2)c2ccccc21.

What is the InChIKey of N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

The InChIKey is QVLANJVBWSACCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N3/c1-52(2)45-29-17-19-31-47(45)55(43-25-13-7-14-26-43)49(52)37-35-39-33-34-40(51(39)54(41-21-9-5-10-22-41)42-23-11-6-12-24-42)36-38-50-53(3,4)46-30-18-20-32-48(46)56(50)44-27-15-8-16-28-44/h5-32,35-38H,33-34H2,1-4H3/q+1.

What are the key properties of N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline?

N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 726.99 g/mol, XLogP of 13.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 76652688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).