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

C48H34N2O — CID 166895312

IUPAC4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC=C(c3ccc(-c4cc5c(c(-c6ccccc6)c4)NC(c4ccc(-c6ccccc6)cc4)O5)c4ccccc34)CC2)cc1
InChIInChI=1S/C48H34N2O/c49-31-32-15-17-34(18-16-32)36-19-23-38(24-20-36)41-27-28-42(44-14-8-7-13-43(41)44)40-29-45(37-11-5-2-6-12-37)47-46(30-40)51-48(50-47)39-25-21-35(22-26-39)33-9-3-1-4-10-33/h1-19,21-23,25-30,48,50H,20,24H2
InChIKeyFTJFXDUZTMJAAO-UHFFFAOYSA-N
MW654.81 g/mol
LogP12.48
Rot. Bonds6

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

4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile (PubChem CID 166895312) has the molecular formula C48H34N2O and a molecular weight of 654.81 g/mol. Its IUPAC name is 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile
PubChem CID166895312
Molecular FormulaC48H34N2O
Molecular Weight654.81 g/mol
Exact Mass654.27
IUPAC Name4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile
SMILESN#Cc1ccc(C2=CC=C(c3ccc(-c4cc5c(c(-c6ccccc6)c4)NC(c4ccc(-c6ccccc6)cc4)O5)c4ccccc34)CC2)cc1
InChIInChI=1S/C48H34N2O/c49-31-32-15-17-34(18-16-32)36-19-23-38(24-20-36)41-27-28-42(44-14-8-7-13-43(41)44)40-29-45(37-11-5-2-6-12-37)47-46(30-40)51-48(50-47)39-25-21-35(22-26-39)33-9-3-1-4-10-33/h1-19,21-23,25-30,48,50H,20,24H2
InChIKeyFTJFXDUZTMJAAO-UHFFFAOYSA-N
XLogP12.48
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile (CID 166895312) is 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile is N#Cc1ccc(C2=CC=C(c3ccc(-c4cc5c(c(-c6ccccc6)c4)NC(c4ccc(-c6ccccc6)cc4)O5)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile?
The InChIKey is FTJFXDUZTMJAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O/c49-31-32-15-17-34(18-16-32)36-19-23-38(24-20-36)41-27-28-42(44-14-8-7-13-43(41)44)40-29-45(37-11-5-2-6-12-37)47-46(30-40)51-48(50-47)39-25-21-35(22-26-39)33-9-3-1-4-10-33/h1-19,21-23,25-30,48,50H,20,24H2.
What are the key properties of 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile?
4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile has a molecular weight of 654.81 g/mol, XLogP of 12.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-phenyl-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-6-yl]naphthalen-1-yl]cyclohexa-1,3-dien-1-yl]benzonitrile is sourced from PubChem (CID 166895312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).