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

C45H27N5OS — CID 155366584

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4nc5ccccc5n4-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C45H27N5OS/c1-3-11-28(12-4-1)29-19-22-36-41(27-29)51-43(46-36)30-20-23-38-33(25-30)34-26-31(44-47-37-16-8-10-18-42(37)52-44)21-24-39(34)50(38)45-48-35-15-7-9-17-40(35)49(45)32-13-5-2-6-14-32/h1-27H
InChIKeyUJTMIUBUBGYCOV-UHFFFAOYSA-N
MW685.81 g/mol
LogP11.87
Rot. Bonds5

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

2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole (PubChem CID 155366584) 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-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole
PubChem CID155366584
Molecular FormulaC45H27N5OS
Molecular Weight685.81 g/mol
Exact Mass685.19
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole
SMILESc1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4nc5ccccc5n4-c4ccccc4)oc3c2)cc1
InChIInChI=1S/C45H27N5OS/c1-3-11-28(12-4-1)29-19-22-36-41(27-29)51-43(46-36)30-20-23-38-33(25-30)34-26-31(44-47-37-16-8-10-18-42(37)52-44)21-24-39(34)50(38)45-48-35-15-7-9-17-40(35)49(45)32-13-5-2-6-14-32/h1-27H
InChIKeyUJTMIUBUBGYCOV-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-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole (CID 155366584) is 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole is c1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4nc5ccccc5n4-c4ccccc4)oc3c2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The InChIKey is UJTMIUBUBGYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5OS/c1-3-11-28(12-4-1)29-19-22-36-41(27-29)51-43(46-36)30-20-23-38-33(25-30)34-26-31(44-47-37-16-8-10-18-42(37)52-44)21-24-39(34)50(38)45-48-35-15-7-9-17-40(35)49(45)32-13-5-2-6-14-32/h1-27H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-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-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzoxazole is sourced from PubChem (CID 155366584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).