2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine

C47H31N3O — CID 170025266

IUPAC2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2nc3c(ccc4ccc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5ccccc5-c5ccccc5)cc43)o2)cc1
InChIInChI=1S/C47H31N3O/c1-4-14-32(15-5-1)38-20-10-12-22-42(38)49(36-26-24-33-25-29-45-46(41(33)30-36)48-47(51-45)34-16-6-2-7-17-34)37-27-28-40-39-21-11-13-23-43(39)50(44(40)31-37)35-18-8-3-9-19-35/h1-31H
InChIKeyVXDOZIIXFOZUPC-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.88
Rot. Bonds6

About 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine

2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine (PubChem CID 170025266) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine.

Molecular Properties

Compound Name2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine
PubChem CID170025266
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine
SMILESc1ccc(-c2nc3c(ccc4ccc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5ccccc5-c5ccccc5)cc43)o2)cc1
InChIInChI=1S/C47H31N3O/c1-4-14-32(15-5-1)38-20-10-12-22-42(38)49(36-26-24-33-25-29-45-46(41(33)30-36)48-47(51-45)34-16-6-2-7-17-34)37-27-28-40-39-21-11-13-23-43(39)50(44(40)31-37)35-18-8-3-9-19-35/h1-31H
InChIKeyVXDOZIIXFOZUPC-UHFFFAOYSA-N
XLogP12.88
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 170028823
N-chrysen-2-yl-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 170138786
N-dibenzofuran-2-yl-2-phenyl-N-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167125034
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-7-yl)phenyl]-N-(3-phenylphenyl)carbazol-2-amine
CID 167124892
2-phenyl-N-(9-phenylcarbazol-3-yl)-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125257
N-dibenzothiophen-4-yl-2-phenyl-N-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123312
N-dibenzofuran-3-yl-9-phenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-9-yl)phenyl]carbazol-2-amine
CID 170424843
N,9-diphenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]carbazol-2-amine
CID 170395939
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)carbazol-3-amine
CID 167123619
N-dibenzofuran-2-yl-11-phenyl-N-(2-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847905
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)carbazol-2-amine
CID 167124929
N-dibenzofuran-2-yl-2-phenyl-N-(9-phenylcarbazol-1-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167125018

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine?
The IUPAC name of 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine (CID 170025266) is 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine.
What is the SMILES notation for 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine?
The canonical SMILES for 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine is c1ccc(-c2nc3c(ccc4ccc(N(c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5ccccc5-c5ccccc5)cc43)o2)cc1.
What is the InChIKey of 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine?
The InChIKey is VXDOZIIXFOZUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-4-14-32(15-5-1)38-20-10-12-22-42(38)49(36-26-24-33-25-29-45-46(41(33)30-36)48-47(51-45)34-16-6-2-7-17-34)37-27-28-40-39-21-11-13-23-43(39)50(44(40)31-37)35-18-8-3-9-19-35/h1-31H.
What are the key properties of 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine?
2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine has a molecular weight of 653.79 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine is sourced from PubChem (CID 170025266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).