2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C52H32N6O — CID 91091427

IUPAC2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc3)nc2c1
InChIInChI=1S/C52H32N6O/c1-6-16-44-39(11-1)40-12-2-7-17-45(40)57(44)37-29-25-34(26-30-37)50-54-49(33-21-23-36(24-22-33)52-53-43-15-5-10-20-48(43)59-52)55-51(56-50)35-27-31-38(32-28-35)58-46-18-8-3-13-41(46)42-14-4-9-19-47(42)58/h1-32H
InChIKeyGSEDOKQIWPJMSO-UHFFFAOYSA-N
MW756.87 g/mol
LogP12.88
Rot. Bonds6

About 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 91091427) has the molecular formula C52H32N6O and a molecular weight of 756.87 g/mol. Its IUPAC name is 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID91091427
Molecular FormulaC52H32N6O
Molecular Weight756.87 g/mol
Exact Mass756.26
IUPAC Name2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc3)nc2c1
InChIInChI=1S/C52H32N6O/c1-6-16-44-39(11-1)40-12-2-7-17-45(40)57(44)37-29-25-34(26-30-37)50-54-49(33-21-23-36(24-22-33)52-53-43-15-5-10-20-48(43)59-52)55-51(56-50)35-27-31-38(32-28-35)58-46-18-8-3-13-41(46)42-14-4-9-19-47(42)58/h1-32H
InChIKeyGSEDOKQIWPJMSO-UHFFFAOYSA-N
XLogP12.88
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.87
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

Benzoxazole, 2-(4-(2-(4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl)ethenyl)phenyl)-
CID 6436943
US11780845, Example 1280
CID 169284277
2-(1-Benzhydrylbenzimidazol-2-yl)-1,3-benzoxazole
CID 7109592
1-N,4-N-bis[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]benzene-1,4-dicarboxamide
CID 162660153
5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
2-[4-[2-[4-(3-Methyl-1,2,4-oxadiazol-5-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 103041
2-[3-[4-[3-(4-Methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 58480069
2-[4-(4-Carbazol-9-ylphenyl)phenyl]-6-fluoro-1,3-benzoxazole
CID 59228031
2-[4-(4-Carbazol-9-ylphenyl)phenyl]-5-fluoro-1,3-benzoxazole
CID 59228062
5-Fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59228084
2-[4-(4-Carbazol-9-ylphenyl)phenyl]-7-fluoro-1,3-benzoxazole
CID 59228109
6-Fluoro-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzoxazole
CID 59228144

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 91091427) is 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)n4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is GSEDOKQIWPJMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6O/c1-6-16-44-39(11-1)40-12-2-7-17-45(40)57(44)37-29-25-34(26-30-37)50-54-49(33-21-23-36(24-22-33)52-53-43-15-5-10-20-48(43)59-52)55-51(56-50)35-27-31-38(32-28-35)58-46-18-8-3-13-41(46)42-14-4-9-19-47(42)58/h1-32H.
What are the key properties of 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 756.87 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(4-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 91091427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).