4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile

C34H20N4O — CID 166850024

IUPAC4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4nc(-c5ccc(-c6nc7ccccc7o6)cc5)cnc4c3)cc2)cc1
InChIInChI=1S/C34H20N4O/c35-20-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-17-18-29-31(19-28)36-21-32(37-29)26-13-15-27(16-14-26)34-38-30-3-1-2-4-33(30)39-34/h1-19,21H
InChIKeyCBEVTUGMSGERGS-UHFFFAOYSA-N
MW500.56 g/mol
LogP8.31
Rot. Bonds4

About 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile

4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile (PubChem CID 166850024) has the molecular formula C34H20N4O and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile
PubChem CID166850024
Molecular FormulaC34H20N4O
Molecular Weight500.56 g/mol
Exact Mass500.16
IUPAC Name4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4nc(-c5ccc(-c6nc7ccccc7o6)cc5)cnc4c3)cc2)cc1
InChIInChI=1S/C34H20N4O/c35-20-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-17-18-29-31(19-28)36-21-32(37-29)26-13-15-27(16-14-26)34-38-30-3-1-2-4-33(30)39-34/h1-19,21H
InChIKeyCBEVTUGMSGERGS-UHFFFAOYSA-N
XLogP8.31
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-phenylanilino)-2-pyridinyl]benzonitrile
CID 169061597
4-[N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]benzene-1,2-dicarbonitrile
CID 169061612
2-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
4-[4-(2,6-dinaphthalen-1-ylbenzo[h]quinolin-4-yl)phenyl]benzonitrile;2-[4-(2,6-dinaphthalen-1-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole
CID 158281562
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
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
4-(1,3-benzoxazol-2-yl)-3-hydroxybenzonitrile
CID 165357068
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
2-(5-phenyl-2-pyridinyl)-1,3-benzoxazole
CID 169047262

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile (CID 166850024) is 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4nc(-c5ccc(-c6nc7ccccc7o6)cc5)cnc4c3)cc2)cc1.
What is the InChIKey of 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile?
The InChIKey is CBEVTUGMSGERGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N4O/c35-20-22-5-7-23(8-6-22)24-9-11-25(12-10-24)28-17-18-29-31(19-28)36-21-32(37-29)26-13-15-27(16-14-26)34-38-30-3-1-2-4-33(30)39-34/h1-19,21H.
What are the key properties of 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile?
4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile has a molecular weight of 500.56 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]quinoxalin-6-yl]phenyl]benzonitrile is sourced from PubChem (CID 166850024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).