N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine

C42H31N3 — CID 74013976

IUPACN-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine
SMILESCc1ccccc1-n1c(C=Cc2ccc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)cc2)nc2ccccc21
InChIInChI=1S/C42H31N3/c1-30-13-5-11-21-39(30)45-40-22-12-10-20-38(40)43-41(45)28-25-31-23-26-35(27-24-31)44(34-16-3-2-4-17-34)42-36-18-8-6-14-32(36)29-33-15-7-9-19-37(33)42/h2-29H,1H3
InChIKeyKAVBXOWNLLHOCU-UHFFFAOYSA-N
MW577.73 g/mol
LogP11.28
Rot. Bonds6

About N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine

N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine (PubChem CID 74013976) has the molecular formula C42H31N3 and a molecular weight of 577.73 g/mol. Its IUPAC name is N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine.

Molecular Properties

Compound NameN-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine
PubChem CID74013976
Molecular FormulaC42H31N3
Molecular Weight577.73 g/mol
Exact Mass577.25
IUPAC NameN-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine
SMILESCc1ccccc1-n1c(C=Cc2ccc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)cc2)nc2ccccc21
InChIInChI=1S/C42H31N3/c1-30-13-5-11-21-39(30)45-40-22-12-10-20-38(40)43-41(45)28-25-31-23-26-35(27-24-31)44(34-16-3-2-4-17-34)42-36-18-8-6-14-32(36)29-33-15-7-9-19-37(33)42/h2-29H,1H3
InChIKeyKAVBXOWNLLHOCU-UHFFFAOYSA-N
XLogP11.28
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-2-[4-(N-anthracen-9-ylanilino)phenyl]ethenyl]phenyl]-N-phenylanthracen-9-amine
CID 59398958
N-phenyl-N-[4-[2-(1-phenylbenzimidazol-2-yl)ethenyl]phenyl]phenanthren-9-amine
CID 74013981
4-[1-(2-methylphenyl)benzimidazol-2-yl]-N,N-diphenylaniline
CID 21356945
N-[4-[(E)-2-[6-(N-anthracen-9-ylanilino)naphthalen-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine
CID 59270571
N,N-dimethyl-4-[2-(1-phenylbenzimidazol-2-yl)ethenyl]aniline
CID 3304357
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 135549536
2-[(Z)-2-(1,2-dimethylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912509
N-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-(N-(2,6-dimethylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]-2,6-dimethyl-N-phenylaniline
CID 11354736
N-phenyl-N-[(E)-2-[4-[(E)-2-(1-phenylbenzimidazol-2-yl)ethenyl]phenyl]ethenyl]aniline
CID 21357057
9-N,9-N,10-N-triphenyl-10-N-[4-[(Z)-2-phenylethenyl]phenyl]anthracene-9,10-diamine
CID 145488159
2-[(Z)-2-(1-methylindol-3-yl)ethenyl]-3-(2-methylphenyl)quinazolin-4-one
CID 92912507
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine?
The IUPAC name of N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine (CID 74013976) is N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine.
What is the SMILES notation for N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine?
The canonical SMILES for N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine is Cc1ccccc1-n1c(C=Cc2ccc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)cc2)nc2ccccc21.
What is the InChIKey of N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine?
The InChIKey is KAVBXOWNLLHOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3/c1-30-13-5-11-21-39(30)45-40-22-12-10-20-38(40)43-41(45)28-25-31-23-26-35(27-24-31)44(34-16-3-2-4-17-34)42-36-18-8-6-14-32(36)29-33-15-7-9-19-37(33)42/h2-29H,1H3.
What are the key properties of N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine?
N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine has a molecular weight of 577.73 g/mol, XLogP of 11.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-(2-methylphenyl)benzimidazol-2-yl]ethenyl]phenyl]-N-phenylanthracen-9-amine is sourced from PubChem (CID 74013976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).