2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C49H29N9O2 — CID 176740348

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4nc5ccccc5n4-c4ccccc4)n3)nc3ccccc32)cc1
InChIInChI=1S/C49H29N9O2/c1-3-15-33(16-4-1)57-39-23-11-7-19-35(39)50-46(57)44-54-43(55-45(56-44)47-51-36-20-8-12-24-40(36)58(47)34-17-5-2-6-18-34)30-27-31(48-52-37-21-9-13-25-41(37)59-48)29-32(28-30)49-53-38-22-10-14-26-42(38)60-49/h1-29H
InChIKeyZKSOXYXQSRCIBR-UHFFFAOYSA-N
MW775.83 g/mol
LogP11.17
Rot. Bonds7

About 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 176740348) has the molecular formula C49H29N9O2 and a molecular weight of 775.83 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID176740348
Molecular FormulaC49H29N9O2
Molecular Weight775.83 g/mol
Exact Mass775.24
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4nc5ccccc5n4-c4ccccc4)n3)nc3ccccc32)cc1
InChIInChI=1S/C49H29N9O2/c1-3-15-33(16-4-1)57-39-23-11-7-19-35(39)50-46(57)44-54-43(55-45(56-44)47-51-36-20-8-12-24-40(36)58(47)34-17-5-2-6-18-34)30-27-31(48-52-37-21-9-13-25-41(37)59-48)29-32(28-30)49-53-38-22-10-14-26-42(38)60-49/h1-29H
InChIKeyZKSOXYXQSRCIBR-UHFFFAOYSA-N
XLogP11.17
TPSA126.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]-1-phenylbenzimidazole;2-(3,5-dipyridin-3-ylphenyl)-1,3-benzoxazole;2-[5-(3,5-dipyridin-3-ylphenyl)-2-pyridin-3-ylphenyl]-1-phenylbenzimidazole
CID 158610453
2-[9-[4-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-1,3-benzoxazole
CID 156661257
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
1-phenyl-2-[4-triphenylen-2-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]benzimidazole
CID 171812772
2-[6-(1,3-benzoxazol-2-yl)-9-phenylcarbazol-3-yl]-1,3-benzoxazole
CID 155366285
2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-(4-methylphenyl)-3,6-bis[2-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 162206431
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
1-phenyl-2-(1-phenylbenzimidazol-2-yl)benzimidazole
CID 44622931
2-[3-[4-dibenzofuran-3-yl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 171812807
2-[9-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155444605
2-[3-[6-[3-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazolo[1,2-b][2,1]benzazasilol-6-yl]phenyl]-1,3-benzoxazole
CID 171449921

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 176740348) is 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-n2c(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4nc5ccccc5n4-c4ccccc4)n3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is ZKSOXYXQSRCIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N9O2/c1-3-15-33(16-4-1)57-39-23-11-7-19-35(39)50-46(57)44-54-43(55-45(56-44)47-51-36-20-8-12-24-40(36)58(47)34-17-5-2-6-18-34)30-27-31(48-52-37-21-9-13-25-41(37)59-48)29-32(28-30)49-53-38-22-10-14-26-42(38)60-49/h1-29H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 775.83 g/mol, XLogP of 11.17, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[4,6-bis(1-phenylbenzimidazol-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176740348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).