4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile

C50H36N2O — CID 166895379

IUPAC4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccc(C4Nc5c(cc(C6C=CC(c7ccccc7)=CC6)cc5-c5ccc(-c6ccccc6)cc5)O4)c3)cc2)cc1
InChIInChI=1S/C50H36N2O/c51-33-34-14-16-37(17-15-34)40-18-22-41(23-19-40)44-12-7-13-45(30-44)50-52-49-47(43-28-26-39(27-29-43)36-10-5-2-6-11-36)31-46(32-48(49)53-50)42-24-20-38(21-25-42)35-8-3-1-4-9-35/h1-24,26-32,42,50,52H,25H2
InChIKeyKTJQNGPLDVIWHU-UHFFFAOYSA-N
MW680.85 g/mol
LogP12.86
Rot. Bonds7

About 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile

4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile (PubChem CID 166895379) has the molecular formula C50H36N2O and a molecular weight of 680.85 g/mol. Its IUPAC name is 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile
PubChem CID166895379
Molecular FormulaC50H36N2O
Molecular Weight680.85 g/mol
Exact Mass680.28
IUPAC Name4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cccc(C4Nc5c(cc(C6C=CC(c7ccccc7)=CC6)cc5-c5ccc(-c6ccccc6)cc5)O4)c3)cc2)cc1
InChIInChI=1S/C50H36N2O/c51-33-34-14-16-37(17-15-34)40-18-22-41(23-19-40)44-12-7-13-45(30-44)50-52-49-47(43-28-26-39(27-29-43)36-10-5-2-6-11-36)31-46(32-48(49)53-50)42-24-20-38(21-25-42)35-8-3-1-4-9-35/h1-24,26-32,42,50,52H,25H2
InChIKeyKTJQNGPLDVIWHU-UHFFFAOYSA-N
XLogP12.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile (CID 166895379) is 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cccc(C4Nc5c(cc(C6C=CC(c7ccccc7)=CC6)cc5-c5ccc(-c6ccccc6)cc5)O4)c3)cc2)cc1.
What is the InChIKey of 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile?
The InChIKey is KTJQNGPLDVIWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36N2O/c51-33-34-14-16-37(17-15-34)40-18-22-41(23-19-40)44-12-7-13-45(30-44)50-52-49-47(43-28-26-39(27-29-43)36-10-5-2-6-11-36)31-46(32-48(49)53-50)42-24-20-38(21-25-42)35-8-3-1-4-9-35/h1-24,26-32,42,50,52H,25H2.
What are the key properties of 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile?
4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile has a molecular weight of 680.85 g/mol, XLogP of 12.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[6-(4-phenylcyclohexa-2,4-dien-1-yl)-4-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-2-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 166895379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).