4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile

C37H24N4O — CID 169061597

IUPAC4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)cn2)cc1
InChIInChI=1S/C37H24N4O/c38-24-26-10-12-29(13-11-26)34-23-22-33(25-39-34)41(31-18-14-28(15-19-31)27-6-2-1-3-7-27)32-20-16-30(17-21-32)37-40-35-8-4-5-9-36(35)42-37/h1-23,25H
InChIKeyQRRUAPIZKUGWIU-UHFFFAOYSA-N
MW540.63 g/mol
LogP9.57
Rot. Bonds6

About 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile

4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile (PubChem CID 169061597) has the molecular formula C37H24N4O and a molecular weight of 540.63 g/mol. Its IUPAC name is 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile
PubChem CID169061597
Molecular FormulaC37H24N4O
Molecular Weight540.63 g/mol
Exact Mass540.20
IUPAC Name4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)cn2)cc1
InChIInChI=1S/C37H24N4O/c38-24-26-10-12-29(13-11-26)34-23-22-33(25-39-34)41(31-18-14-28(15-19-31)27-6-2-1-3-7-27)32-20-16-30(17-21-32)37-40-35-8-4-5-9-36(35)42-37/h1-23,25H
InChIKeyQRRUAPIZKUGWIU-UHFFFAOYSA-N
XLogP9.57
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061612
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile
CID 166850024
6-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]-1-deuterionaphthalen-2-yl]naphthalene-2-carbonitrile
CID 164711065
2-(5-phenyl-2-pyridinyl)-1,3-benzoxazole
CID 169047262
4-N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 59500994
N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-4-pyrido[2,3-g]quinolin-2-ylaniline
CID 165150202
7-[6-[4-(1,3-benzoxazol-2-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino]naphthalen-2-yl]dibenzothiophene-3-carbonitrile
CID 164711090
N-phenyl-N-(4-phenylphenyl)-2-[4-(N-(4-phenylphenyl)anilino)phenyl]-1,3-benzoxazol-5-amine
CID 153395125
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 171754195

Frequently Asked Questions

What is the IUPAC name of 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile (CID 169061597) is 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile is N#Cc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4nc5ccccc5o4)cc3)cn2)cc1.
What is the InChIKey of 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile?
The InChIKey is QRRUAPIZKUGWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4O/c38-24-26-10-12-29(13-11-26)34-23-22-33(25-39-34)41(31-18-14-28(15-19-31)27-6-2-1-3-7-27)32-20-16-30(17-21-32)37-40-35-8-4-5-9-36(35)42-37/h1-23,25H.
What are the key properties of 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile?
4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile has a molecular weight of 540.63 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 169061597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).