2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole

C45H26N4S3 — CID 155366319

IUPAC2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4nc5ccccc5s4)sc3cc2-c2ccccc2)cc1
InChIInChI=1S/C45H26N4S3/c1-3-11-27(12-4-1)31-25-37-42(26-32(31)28-13-5-2-6-14-28)51-44(47-37)30-20-22-39-34(24-30)33-23-29(43-46-35-15-7-9-17-40(35)50-43)19-21-38(33)49(39)45-48-36-16-8-10-18-41(36)52-45/h1-26H
InChIKeyOACFPUDEBHYIFI-UHFFFAOYSA-N
MW718.93 g/mol
LogP13.28
Rot. Bonds5

About 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole

2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole (PubChem CID 155366319) has the molecular formula C45H26N4S3 and a molecular weight of 718.93 g/mol. Its IUPAC name is 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole
PubChem CID155366319
Molecular FormulaC45H26N4S3
Molecular Weight718.93 g/mol
Exact Mass718.13
IUPAC Name2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole
SMILESc1ccc(-c2cc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4nc5ccccc5s4)sc3cc2-c2ccccc2)cc1
InChIInChI=1S/C45H26N4S3/c1-3-11-27(12-4-1)31-25-37-42(26-32(31)28-13-5-2-6-14-28)51-44(47-37)30-20-22-39-34(24-30)33-23-29(43-46-35-15-7-9-17-40(35)50-43)19-21-38(33)49(39)45-48-36-16-8-10-18-41(36)52-45/h1-26H
InChIKeyOACFPUDEBHYIFI-UHFFFAOYSA-N
XLogP13.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole;2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-6-naphthalen-2-yl-1,3-benzothiazole;2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-6-phenyl-1,3-benzothiazole;2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-7-phenyl-1,3-benzothiazole
CID 158529006
2-[3-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
CID 168832578
6-[3-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 167017250
2-[6-(4-phenylphenyl)-9-(3-pyridin-2-ylphenyl)carbazol-2-yl]-1,3-benzothiazole
CID 153285040
2-[2,6-bis[4-(3,6-dimethylcarbazol-9-yl)phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 139545102
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
9-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[9-[4-(1,3-benzothiazol-2-yl)phenyl]carbazol-3-yl]-N-(4-phenylphenyl)carbazol-3-amine
CID 126585577
2-[4-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 171756549
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
2-[3-[10-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 155788382
2-[7-[7-[10-(1,3-benzothiazol-2-yl)benzo[c]carbazol-7-yl]-9,9-dimethylfluoren-2-yl]benzo[c]carbazol-10-yl]-1,3-benzothiazole;2-[9-[7-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]-9,9-dimethylfluoren-2-yl]carbazol-3-yl]-1,3-benzothiazole;2-[9-[7-[3-(1,3-benzothiazol-2-yl)-6-phenylcarbazol-9-yl]-9,9-dimethylfluoren-2-yl]-6-phenylcarbazol-3-yl]-1,3-benzothiazole
CID 158903280

Frequently Asked Questions

What is the IUPAC name of 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole?
The IUPAC name of 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole (CID 155366319) is 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole.
What is the SMILES notation for 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole?
The canonical SMILES for 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole is c1ccc(-c2cc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4nc5ccccc5s4)sc3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole?
The InChIKey is OACFPUDEBHYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S3/c1-3-11-27(12-4-1)31-25-37-42(26-32(31)28-13-5-2-6-14-28)51-44(47-37)30-20-22-39-34(24-30)33-23-29(43-46-35-15-7-9-17-40(35)50-43)19-21-38(33)49(39)45-48-36-16-8-10-18-41(36)52-45/h1-26H.
What are the key properties of 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole?
2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole has a molecular weight of 718.93 g/mol, XLogP of 13.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,9-bis(1,3-benzothiazol-2-yl)carbazol-3-yl]-5,6-diphenyl-1,3-benzothiazole is sourced from PubChem (CID 155366319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).