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

C45H27N5OS — CID 155366568

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7s6)ccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C45H27N5OS/c1-2-10-31(11-3-1)50-40-15-7-4-12-35(40)46-43(50)28-18-22-32(23-19-28)49-38-24-20-29(44-47-36-13-5-8-16-41(36)51-44)26-33(38)34-27-30(21-25-39(34)49)45-48-37-14-6-9-17-42(37)52-45/h1-27H
InChIKeyHHKHMQPFIPEBIQ-UHFFFAOYSA-N
MW685.81 g/mol
LogP11.87
Rot. Bonds5

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

2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366568) has the molecular formula C45H27N5OS and a molecular weight of 685.81 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366568
Molecular FormulaC45H27N5OS
Molecular Weight685.81 g/mol
Exact Mass685.19
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7s6)ccc54)cc3)nc3ccccc32)cc1
InChIInChI=1S/C45H27N5OS/c1-2-10-31(11-3-1)50-40-15-7-4-12-35(40)46-43(50)28-18-22-32(23-19-28)49-38-24-20-29(44-47-36-13-5-8-16-41(36)51-44)26-33(38)34-27-30(21-25-39(34)49)45-48-37-14-6-9-17-42(37)52-45/h1-27H
InChIKeyHHKHMQPFIPEBIQ-UHFFFAOYSA-N
XLogP11.87
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 511.87
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-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole (CID 155366568) is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole is c1ccc(-n2c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7s6)ccc54)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is HHKHMQPFIPEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5OS/c1-2-10-31(11-3-1)50-40-15-7-4-12-35(40)46-43(50)28-18-22-32(23-19-28)49-38-24-20-29(44-47-36-13-5-8-16-41(36)51-44)26-33(38)34-27-30(21-25-39(34)49)45-48-37-14-6-9-17-42(37)52-45/h1-27H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 685.81 g/mol, XLogP of 11.87, 5 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-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).