[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone

C47H39NO — CID 169076927

IUPAC[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone
SMILESCC(C)(C)c1cc(C(=O)c2ccccc2)cc(N(c2ccc(-c3ccccc3)cc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C47H39NO/c1-47(2,3)40-31-39(46(49)38-23-14-7-15-24-38)32-42(33-40)48(41-29-27-35(28-30-41)34-17-8-4-9-18-34)45-43(36-19-10-5-11-20-36)25-16-26-44(45)37-21-12-6-13-22-37/h4-33H,1-3H3
InChIKeyXUCUZHLPZIBKEQ-UHFFFAOYSA-N
MW633.84 g/mol
LogP12.69
Rot. Bonds8

About [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone

[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone (PubChem CID 169076927) has the molecular formula C47H39NO and a molecular weight of 633.84 g/mol. Its IUPAC name is [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone
PubChem CID169076927
Molecular FormulaC47H39NO
Molecular Weight633.84 g/mol
Exact Mass633.30
IUPAC Name[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone
SMILESCC(C)(C)c1cc(C(=O)c2ccccc2)cc(N(c2ccc(-c3ccccc3)cc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1
InChIInChI=1S/C47H39NO/c1-47(2,3)40-31-39(46(49)38-23-14-7-15-24-38)32-42(33-40)48(41-29-27-35(28-30-41)34-17-8-4-9-18-34)45-43(36-19-10-5-11-20-36)25-16-26-44(45)37-21-12-6-13-22-37/h4-33H,1-3H3
InChIKeyXUCUZHLPZIBKEQ-UHFFFAOYSA-N
XLogP12.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.84
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-bromo-5-tert-butylphenyl)-N-[4-(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 171607316
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
2,6-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 90132236
[4-[4-[[4-(4-benzoylphenyl)phenyl]-bis[4-(N-phenylanilino)phenyl]methyl]phenyl]phenyl]-phenylmethanone
CID 122429601
5-tert-butyl-1-N,3-N-bis[4-(3,5-diphenylphenyl)-3,5-diphenylphenyl]-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 171445880
5-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)-N-(2,6-diphenylphenyl)anilino]phenyl]-1-N,3-N-bis[2-(4-tert-butylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 166011294
1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-5-(9-phenylfluoren-9-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 170245382
2-(3,5-ditert-butylphenyl)-N-[3-[3-[3-(N-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]anilino)-5-phenylphenyl]sulfanylphenyl]sulfanyl-5-phenylphenyl]-N,6-diphenylaniline
CID 170902222
5-tert-butyl-1-N,3-N-bis(4-tert-butyl-2,6-diphenylphenyl)-1-N,3-N-bis(3-tert-butyl-4-phenylphenyl)benzene-1,3-diamine
CID 176815118
3-(N-(2,6-diphenylphenyl)-4-phenylanilino)-5-(4-phenylphenoxy)phenol
CID 176858207
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone?
The IUPAC name of [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone (CID 169076927) is [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone.
What is the SMILES notation for [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone?
The canonical SMILES for [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone is CC(C)(C)c1cc(C(=O)c2ccccc2)cc(N(c2ccc(-c3ccccc3)cc2)c2c(-c3ccccc3)cccc2-c2ccccc2)c1.
What is the InChIKey of [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone?
The InChIKey is XUCUZHLPZIBKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39NO/c1-47(2,3)40-31-39(46(49)38-23-14-7-15-24-38)32-42(33-40)48(41-29-27-35(28-30-41)34-17-8-4-9-18-34)45-43(36-19-10-5-11-20-36)25-16-26-44(45)37-21-12-6-13-22-37/h4-33H,1-3H3.
What are the key properties of [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone?
[3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone has a molecular weight of 633.84 g/mol, XLogP of 12.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-(N-(2,6-diphenylphenyl)-4-phenylanilino)phenyl]-phenylmethanone is sourced from PubChem (CID 169076927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).