2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole

C51H31N5OS — CID 155366208

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cccc3c2nc(-n2c4ccc(-c5nc6cccc(-c7ccccc7)c6o5)cc4c4cc(-c5nc6ccccc6s5)ccc42)n3-c2ccccc2)cc1
InChIInChI=1S/C51H31N5OS/c1-4-14-32(15-5-1)37-20-13-24-45-47(37)54-51(55(45)36-18-8-3-9-19-36)56-43-28-26-34(49-52-42-23-12-21-38(48(42)57-49)33-16-6-2-7-17-33)30-39(43)40-31-35(27-29-44(40)56)50-53-41-22-10-11-25-46(41)58-50/h1-31H
InChIKeyYKVJNQZFYDINKY-UHFFFAOYSA-N
MW761.91 g/mol
LogP13.54
Rot. Bonds6

About 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole

2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole (PubChem CID 155366208) has the molecular formula C51H31N5OS and a molecular weight of 761.91 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole
PubChem CID155366208
Molecular FormulaC51H31N5OS
Molecular Weight761.91 g/mol
Exact Mass761.22
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2cccc3c2nc(-n2c4ccc(-c5nc6cccc(-c7ccccc7)c6o5)cc4c4cc(-c5nc6ccccc6s5)ccc42)n3-c2ccccc2)cc1
InChIInChI=1S/C51H31N5OS/c1-4-14-32(15-5-1)37-20-13-24-45-47(37)54-51(55(45)36-18-8-3-9-19-36)56-43-28-26-34(49-52-42-23-12-21-38(48(42)57-49)33-16-6-2-7-17-33)30-39(43)40-31-35(27-29-44(40)56)50-53-41-22-10-11-25-46(41)58-50/h1-31H
InChIKeyYKVJNQZFYDINKY-UHFFFAOYSA-N
XLogP13.54
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.91
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole (CID 155366208) is 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole is c1ccc(-c2cccc3c2nc(-n2c4ccc(-c5nc6cccc(-c7ccccc7)c6o5)cc4c4cc(-c5nc6ccccc6s5)ccc42)n3-c2ccccc2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole?
The InChIKey is YKVJNQZFYDINKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5OS/c1-4-14-32(15-5-1)37-20-13-24-45-47(37)54-51(55(45)36-18-8-3-9-19-36)56-43-28-26-34(49-52-42-23-12-21-38(48(42)57-49)33-16-6-2-7-17-33)30-39(43)40-31-35(27-29-44(40)56)50-53-41-22-10-11-25-46(41)58-50/h1-31H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole has a molecular weight of 761.91 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-(1,4-diphenylbenzimidazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzoxazole is sourced from PubChem (CID 155366208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).