2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole

C45H26N4O3 — CID 155366238

IUPAC2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3ccc4nc(-c5ccc6c(c5)c5cc(-c7nc8ccccc8o7)ccc5n6-c5nc6ccccc6o5)oc4c3)cc2)cc1
InChIInChI=1S/C45H26N4O3/c1-2-8-27(9-3-1)28-14-16-29(17-15-28)30-18-21-37-42(26-30)51-44(47-37)32-20-23-39-34(25-32)33-24-31(43-46-35-10-4-6-12-40(35)50-43)19-22-38(33)49(39)45-48-36-11-5-7-13-41(36)52-45/h1-26H
InChIKeyPRCRWVQDICPGJQ-UHFFFAOYSA-N
MW670.73 g/mol
LogP11.88
Rot. Bonds5

About 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole

2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole (PubChem CID 155366238) has the molecular formula C45H26N4O3 and a molecular weight of 670.73 g/mol. Its IUPAC name is 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
PubChem CID155366238
Molecular FormulaC45H26N4O3
Molecular Weight670.73 g/mol
Exact Mass670.20
IUPAC Name2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3ccc4nc(-c5ccc6c(c5)c5cc(-c7nc8ccccc8o7)ccc5n6-c5nc6ccccc6o5)oc4c3)cc2)cc1
InChIInChI=1S/C45H26N4O3/c1-2-8-27(9-3-1)28-14-16-29(17-15-28)30-18-21-37-42(26-30)51-44(47-37)32-20-23-39-34(25-32)33-24-31(43-46-35-10-4-6-12-40(35)50-43)19-22-38(33)49(39)45-48-36-11-5-7-13-41(36)52-45/h1-26H
InChIKeyPRCRWVQDICPGJQ-UHFFFAOYSA-N
XLogP11.88
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228196
6-[3-[6-[2-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-2-[3-[9-(4-methylphenyl)-6-phenylcarbazol-3-yl]phenyl]-1,3-benzoxazole
CID 134331855
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
CID 155366230
2-[9-(4-phenylphenyl)carbazol-3-yl]-1,3-benzoxazole
CID 59228212
6-(9-phenylcarbazol-3-yl)-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 158893330
2-[3-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]carbazol-9-yl]-1,3-benzoxazole
CID 177074713
2-[3-(4-methylphenyl)-6-(2,4,6-trimethylphenyl)carbazol-9-yl]-1,3-benzoxazole
CID 71182016
2-[4-[9-phenyl-6-(2-phenylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 59228242
2-[6-(1,3-benzoxazol-2-yl)-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155366571
4-(1,3-benzoxazol-2-yl)-N-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-phenylaniline
CID 59500916
2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155444605

Frequently Asked Questions

What is the IUPAC name of 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole?
The IUPAC name of 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole (CID 155366238) is 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole is c1ccc(-c2ccc(-c3ccc4nc(-c5ccc6c(c5)c5cc(-c7nc8ccccc8o7)ccc5n6-c5nc6ccccc6o5)oc4c3)cc2)cc1.
What is the InChIKey of 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole?
The InChIKey is PRCRWVQDICPGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O3/c1-2-8-27(9-3-1)28-14-16-29(17-15-28)30-18-21-37-42(26-30)51-44(47-37)32-20-23-39-34(25-32)33-24-31(43-46-35-10-4-6-12-40(35)50-43)19-22-38(33)49(39)45-48-36-11-5-7-13-41(36)52-45/h1-26H.
What are the key properties of 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole?
2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole has a molecular weight of 670.73 g/mol, XLogP of 11.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole is sourced from PubChem (CID 155366238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).