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

C47H28N6S2 — CID 168832578

IUPAC2-[3-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5cccc(-n6c7ccccc7c7cc(-c8nc9ccccc9s8)ccc76)c5)sc4c3)n2)cc1
InChIInChI=1S/C47H28N6S2/c1-3-12-29(13-4-1)43-50-44(30-14-5-2-6-15-30)52-45(51-43)31-22-24-38-42(28-31)55-46(49-38)32-16-11-17-34(26-32)53-39-20-9-7-18-35(39)36-27-33(23-25-40(36)53)47-48-37-19-8-10-21-41(37)54-47/h1-28H
InChIKeyAGAKKDALONOESB-UHFFFAOYSA-N
MW740.92 g/mol
LogP12.52
Rot. Bonds6

About 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

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 (PubChem CID 168832578) has the molecular formula C47H28N6S2 and a molecular weight of 740.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
PubChem CID168832578
Molecular FormulaC47H28N6S2
Molecular Weight740.92 g/mol
Exact Mass740.18
IUPAC Name2-[3-[3-(1,3-benzothiazol-2-yl)carbazol-9-yl]phenyl]-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5cccc(-n6c7ccccc7c7cc(-c8nc9ccccc9s8)ccc76)c5)sc4c3)n2)cc1
InChIInChI=1S/C47H28N6S2/c1-3-12-29(13-4-1)43-50-44(30-14-5-2-6-15-30)52-45(51-43)31-22-24-38-42(28-31)55-46(49-38)32-16-11-17-34(26-32)53-39-20-9-7-18-35(39)36-27-33(23-25-40(36)53)47-48-37-19-8-10-21-41(37)54-47/h1-28H
InChIKeyAGAKKDALONOESB-UHFFFAOYSA-N
XLogP12.52
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.92
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-carbazol-9-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 171756549
2-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-1,3-benzothiazole
CID 149057989
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzothiazole
CID 147953045
9-[3-[4,6-bis[3-(3-dibenzothiophen-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-3-ylcarbazole
CID 126632090
7-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-2,10-diphenyl-[1,3]thiazolo[5,4-a]carbazole
CID 144788222
2-[6-(4-phenylphenyl)-9-(3-pyridin-2-ylphenyl)carbazol-2-yl]-1,3-benzothiazole
CID 153285040
6-(4-phenylphenyl)-2-[6-(4-phenylphenyl)-9-(3-pyridin-2-ylphenyl)carbazol-2-yl]-1,3-benzothiazole
CID 153285293
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-(3-carbazol-9-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 58943700
3-phenyl-9-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 174243912
9-[3-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138747312

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4nc(-c5cccc(-n6c7ccccc7c7cc(-c8nc9ccccc9s8)ccc76)c5)sc4c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is AGAKKDALONOESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N6S2/c1-3-12-29(13-4-1)43-50-44(30-14-5-2-6-15-30)52-45(51-43)31-22-24-38-42(28-31)55-46(49-38)32-16-11-17-34(26-32)53-39-20-9-7-18-35(39)36-27-33(23-25-40(36)53)47-48-37-19-8-10-21-41(37)54-47/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 740.92 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168832578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).