N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine

C47H31N3O — CID 170028823

IUPACN-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C47H31N3O/c1-3-13-32(14-4-1)38-18-9-11-21-42(38)49(36-26-23-34(24-27-36)47-48-46-39-19-8-7-15-33(39)25-30-45(46)51-47)37-28-29-41-40-20-10-12-22-43(40)50(44(41)31-37)35-16-5-2-6-17-35/h1-31H
InChIKeyHIRKNZXCDDWYLE-UHFFFAOYSA-N
MW653.79 g/mol
LogP12.88
Rot. Bonds6

About N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine

N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine (PubChem CID 170028823) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine.

Molecular Properties

Compound NameN-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
PubChem CID170028823
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC NameN-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C47H31N3O/c1-3-13-32(14-4-1)38-18-9-11-21-42(38)49(36-26-23-34(24-27-36)47-48-46-39-19-8-7-15-33(39)25-30-45(46)51-47)37-28-29-41-40-20-10-12-22-43(40)50(44(41)31-37)35-16-5-2-6-17-35/h1-31H
InChIKeyHIRKNZXCDDWYLE-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

2-phenyl-N-(9-phenylcarbazol-2-yl)-N-(2-phenylphenyl)benzo[e][1,3]benzoxazol-8-amine
CID 170025266
N-dibenzofuran-3-yl-9-phenyl-N-[4-(2-phenylbenzo[e][1,3]benzoxazol-9-yl)phenyl]carbazol-2-amine
CID 170424843
N-chrysen-2-yl-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 170138786
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
N-[4-[4-(N-naphthalen-2-yl-2-phenylanilino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine
CID 146228501
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-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)carbazol-2-amine
CID 130250239
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,9-bis(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 138668241
N-[7-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine
CID 174258182
N-[4-[4-(dinaphthalen-2-ylamino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine;N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine;N-[4-[4-(N-naphthalen-2-yl-2-phenylanilino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine
CID 158749383
N-dibenzofuran-2-yl-2-phenyl-N-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167125034

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?
The IUPAC name of N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine (CID 170028823) is N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine.
What is the SMILES notation for N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?
The canonical SMILES for N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine is c1ccc(-c2ccccc2N(c2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1.
What is the InChIKey of N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?
The InChIKey is HIRKNZXCDDWYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c1-3-13-32(14-4-1)38-18-9-11-21-42(38)49(36-26-23-34(24-27-36)47-48-46-39-19-8-7-15-33(39)25-30-45(46)51-47)37-28-29-41-40-20-10-12-22-43(40)50(44(41)31-37)35-16-5-2-6-17-35/h1-31H.
What are the key properties of N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine?
N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-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 N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-9-phenyl-N-(2-phenylphenyl)carbazol-2-amine is sourced from PubChem (CID 170028823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).