2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one

C33H27NO — CID 141261143

IUPAC2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
SMILESCc1cc(C)c(NC2C(=O)c3cccc4cccc2c34)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H27NO/c1-21-19-22(2)31(34-32-26-17-9-15-25-16-10-18-27(30(25)26)33(32)35)28(20-21)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20,29,32,34H,1-2H3
InChIKeyJPCGFCQVRILETD-UHFFFAOYSA-N
MW453.59 g/mol
LogP7.99
Rot. Bonds5

About 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one

2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one (PubChem CID 141261143) has the molecular formula C33H27NO and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one.

Molecular Properties

Compound Name2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
PubChem CID141261143
Molecular FormulaC33H27NO
Molecular Weight453.59 g/mol
Exact Mass453.21
IUPAC Name2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
SMILESCc1cc(C)c(NC2C(=O)c3cccc4cccc2c34)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C33H27NO/c1-21-19-22(2)31(34-32-26-17-9-15-25-16-10-18-27(30(25)26)33(32)35)28(20-21)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20,29,32,34H,1-2H3
InChIKeyJPCGFCQVRILETD-UHFFFAOYSA-N
XLogP7.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dibenzhydryl-3,4,5-trimethoxyanilino)-2H-acenaphthylen-1-one
CID 171061375
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2,6-dimethylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261148
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261142
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2,6-diethyl-4-methylphenyl)-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261138
1-N,2-N-bis(2-benzhydryl-4,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 132837350
N-(2,4,6-trimethylphenyl)-2-(2,4,6-trimethylphenyl)imino-1H-acenaphthylen-1-amine
CID 71123585
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diamine
CID 175021403
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]-2H-acenaphthylen-1-one
CID 35581029
2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione
CID 160558547
2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-(2-methyl-6-octylphenyl)acenaphthylene-1,2-diimine
CID 177394081
2-N-(2,6-dibenzhydryl-4-tert-butylphenyl)-1-N-(2,6-diethylphenyl)acenaphthylene-1,2-diamine
CID 175020300
1-N-[2-[bis(4-fluorophenyl)methyl]-4,6-dimethylphenyl]-2-N-(2,6-diethylphenyl)acenaphthylene-1,2-diimine
CID 122229833

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one?
The IUPAC name of 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one (CID 141261143) is 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one.
What is the SMILES notation for 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one?
The canonical SMILES for 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one is Cc1cc(C)c(NC2C(=O)c3cccc4cccc2c34)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one?
The InChIKey is JPCGFCQVRILETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO/c1-21-19-22(2)31(34-32-26-17-9-15-25-16-10-18-27(30(25)26)33(32)35)28(20-21)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-20,29,32,34H,1-2H3.
What are the key properties of 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one?
2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one has a molecular weight of 453.59 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one is sourced from PubChem (CID 141261143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).