2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole

C44H26N6OS — CID 155366307

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7s6)ccc54)nc3)nc3ccccc32)cc1
InChIInChI=1S/C44H26N6OS/c1-2-10-30(11-3-1)49-38-15-7-4-12-33(38)46-42(49)29-20-23-41(45-26-29)50-36-21-18-27(43-47-34-13-5-8-16-39(34)51-43)24-31(36)32-25-28(19-22-37(32)50)44-48-35-14-6-9-17-40(35)52-44/h1-26H
InChIKeyLGDYRQPJFRZJKF-UHFFFAOYSA-N
MW686.80 g/mol
LogP11.27
Rot. Bonds5

About 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366307) has the molecular formula C44H26N6OS and a molecular weight of 686.80 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366307
Molecular FormulaC44H26N6OS
Molecular Weight686.80 g/mol
Exact Mass686.19
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7s6)ccc54)nc3)nc3ccccc32)cc1
InChIInChI=1S/C44H26N6OS/c1-2-10-30(11-3-1)49-38-15-7-4-12-33(38)46-42(49)29-20-23-41(45-26-29)50-36-21-18-27(43-47-34-13-5-8-16-39(34)51-43)24-31(36)32-25-28(19-22-37(32)50)44-48-35-14-6-9-17-40(35)52-44/h1-26H
InChIKeyLGDYRQPJFRZJKF-UHFFFAOYSA-N
XLogP11.27
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.80
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
4-[5-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]-2-pyridinyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366212
2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161805195
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161843635
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 162122198
8-(1-Dibenzofuran-4-ylbenzimidazol-2-yl)-5-(4-fluorophenyl)-[1]benzothiolo[2,3-b]pyridine
CID 156667854
3-[2-[3-[5-(1,3-Benzothiazol-2-yloxy)-1-ethyl-3-methylbenzimidazol-2-ylidene]prop-1-enyl]-6-(1,3-benzoxazol-2-yl)-3-phenylbenzimidazol-1-ium-1-yl]propane-1-sulfonic acid
CID 4549743
1-[3-(9-Dibenzofuran-4-ylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 58479584

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (CID 155366307) is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is c1ccc(-n2c(-c3ccc(-n4c5ccc(-c6nc7ccccc7o6)cc5c5cc(-c6nc7ccccc7s6)ccc54)nc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is LGDYRQPJFRZJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N6OS/c1-2-10-30(11-3-1)49-38-15-7-4-12-33(38)46-42(49)29-20-23-41(45-26-29)50-36-21-18-27(43-47-34-13-5-8-16-39(34)51-43)24-31(36)32-25-28(19-22-37(32)50)44-48-35-14-6-9-17-40(35)52-44/h1-26H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 686.80 g/mol, XLogP of 11.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).