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

C47H28N6O2 — CID 155366230

IUPAC2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)n3)cc2)cc1
InChIInChI=1S/C47H28N6O2/c1-3-11-29(12-4-1)30-19-21-32(22-20-30)44-50-43(31-13-5-2-6-14-31)51-47(52-44)53-39-25-23-33(45-48-37-15-7-9-17-41(37)54-45)27-35(39)36-28-34(24-26-40(36)53)46-49-38-16-8-10-18-42(38)55-46/h1-28H
InChIKeyQMNZMCQMPALYIO-UHFFFAOYSA-N
MW708.78 g/mol
LogP11.59
Rot. Bonds6

About 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

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 (PubChem CID 155366230) has the molecular formula C47H28N6O2 and a molecular weight of 708.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366230
Molecular FormulaC47H28N6O2
Molecular Weight708.78 g/mol
Exact Mass708.23
IUPAC Name2-[6-(1,3-benzoxazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)n3)cc2)cc1
InChIInChI=1S/C47H28N6O2/c1-3-11-29(12-4-1)30-19-21-32(22-20-30)44-50-43(31-13-5-2-6-14-31)51-47(52-44)53-39-25-23-33(45-48-37-15-7-9-17-41(37)54-45)27-35(39)36-28-34(24-26-40(36)53)46-49-38-16-8-10-18-42(38)55-46/h1-28H
InChIKeyQMNZMCQMPALYIO-UHFFFAOYSA-N
XLogP11.59
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.78
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155444605
2-[7-[4-[7-(1,3-benzoxazol-2-yl)naphthalen-2-yl]-6-[3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 147387769
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
6-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzoxazole
CID 171756611
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-(4-phenylquinazolin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 134237440
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[6,9-bis(1,3-benzoxazol-2-yl)carbazol-3-yl]-6-(4-phenylphenyl)-1,3-benzoxazole
CID 155366238
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 155444658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7o6)ccc54)n3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is QMNZMCQMPALYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N6O2/c1-3-11-29(12-4-1)30-19-21-32(22-20-30)44-50-43(31-13-5-2-6-14-31)51-47(52-44)53-39-25-23-33(45-48-37-15-7-9-17-41(37)54-45)27-35(39)36-28-34(24-26-40(36)53)46-49-38-16-8-10-18-42(38)55-46/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 708.78 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155366230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).