4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline

C49H33N3O — CID 59500916

IUPAC4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C49H33N3O/c1-4-12-34(13-5-1)37-22-30-46-43(32-37)44-33-38(35-14-6-2-7-15-35)23-31-47(44)52(46)42-28-26-41(27-29-42)51(39-16-8-3-9-17-39)40-24-20-36(21-25-40)49-50-45-18-10-11-19-48(45)53-49/h1-33H
InChIKeyHBVUDBVOJORGIT-UHFFFAOYSA-N
MW679.82 g/mol
LogP13.40
Rot. Bonds7

About 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline

4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline (PubChem CID 59500916) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
PubChem CID59500916
Molecular FormulaC49H33N3O
Molecular Weight679.82 g/mol
Exact Mass679.26
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1
InChIInChI=1S/C49H33N3O/c1-4-12-34(13-5-1)37-22-30-46-43(32-37)44-33-38(35-14-6-2-7-15-35)23-31-47(44)52(46)42-28-26-41(27-29-42)51(39-16-8-3-9-17-39)40-24-20-36(21-25-40)49-50-45-18-10-11-19-48(45)53-49/h1-33H
InChIKeyHBVUDBVOJORGIT-UHFFFAOYSA-N
XLogP13.40
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 59500988
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N-[9-[4-(1,3-benzoxazol-2-yl)phenyl]carbazol-3-yl]-N-phenylcarbazol-3-amine
CID 126585578
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
N-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-naphthalen-1-ylphenyl)-N-phenylcarbazol-3-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-N-phenylcarbazol-3-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(3-phenylphenyl)carbazol-3-amine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 160958614
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 155402925
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]anilino)phenyl]-N-phenylaniline
CID 59707538
N-phenyl-4-(4-phenylphenyl)-N-[4-[6-phenyl-9-[4-(4-phenylphenyl)phenyl]carbazol-3-yl]phenyl]aniline
CID 122524703
N-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-4-[9-[4-([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]carbazol-3-yl]-N-phenylaniline
CID 174347611
2-[4-[2-[2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 59228285

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline (CID 59500916) is 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2ccc(N(c3ccccc3)c3ccc(-c4nc5ccccc5o4)cc3)cc2)cc1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline?
The InChIKey is HBVUDBVOJORGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O/c1-4-12-34(13-5-1)37-22-30-46-43(32-37)44-33-38(35-14-6-2-7-15-35)23-31-47(44)52(46)42-28-26-41(27-29-42)51(39-16-8-3-9-17-39)40-24-20-36(21-25-40)49-50-45-18-10-11-19-48(45)53-49/h1-33H.
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline?
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline has a molecular weight of 679.82 g/mol, XLogP of 13.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 59500916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).