N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

About N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 175128070) has the molecular formula C49H57N3 and a molecular weight of 688.02 g/mol. Its IUPAC name is N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound Name	N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
PubChem CID	175128070
Molecular Formula	C49H57N3
Molecular Weight	688.02 g/mol
Exact Mass	687.46
IUPAC Name	N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILES	CCCCN1C(=CC=C2CCC(C=CC3N(CCCC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21
InChI	InChI=1S/C49H57N3/c1-7-9-35-50-43-27-19-17-25-41(43)48(3,4)45(50)33-31-37-29-30-38(47(37)52(39-21-13-11-14-22-39)40-23-15-12-16-24-40)32-34-46-49(5,6)42-26-18-20-28-44(42)51(46)36-10-8-2/h11-28,31-34,45H,7-10,29-30,35-36H2,1-6H3
InChIKey	KJNXKAOJVYQWCA-UHFFFAOYSA-N
XLogP	12.80
TPSA	9.72 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	12
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.02
LogP ≤ 5	12.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 175128070) is N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline.

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

The canonical SMILES for N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is CCCCN1C(=CC=C2CCC(C=CC3N(CCCC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.

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

The InChIKey is KJNXKAOJVYQWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N3/c1-7-9-35-50-43-27-19-17-25-41(43)48(3,4)45(50)33-31-37-29-30-38(47(37)52(39-21-13-11-14-22-39)40-23-15-12-16-24-40)32-34-46-49(5,6)42-26-18-20-28-44(42)51(46)36-10-8-2/h11-28,31-34,45H,7-10,29-30,35-36H2,1-6H3.

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

N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 688.02 g/mol, XLogP of 12.80, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1-butyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 175128070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).