2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole

C52H32N6S — CID 166582993

IUPAC2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7nc8ccccc8s7)c6c54)n3)cc2)cc1
InChIInChI=1S/C52H32N6S/c1-3-13-33(14-4-1)35-23-27-37(28-24-35)49-54-50(38-29-25-36(26-30-38)34-15-5-2-6-16-34)56-51(55-49)57-44-20-10-7-17-39(44)41-31-32-42-40-18-8-11-21-45(40)58(48(42)47(41)57)52-53-43-19-9-12-22-46(43)59-52/h1-32H
InChIKeyRNXAEVHVZPCRCT-UHFFFAOYSA-N
MW772.94 g/mol
LogP13.34
Rot. Bonds6

About 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole

2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole (PubChem CID 166582993) has the molecular formula C52H32N6S and a molecular weight of 772.94 g/mol. Its IUPAC name is 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole
PubChem CID166582993
Molecular FormulaC52H32N6S
Molecular Weight772.94 g/mol
Exact Mass772.24
IUPAC Name2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7nc8ccccc8s7)c6c54)n3)cc2)cc1
InChIInChI=1S/C52H32N6S/c1-3-13-33(14-4-1)35-23-27-37(28-24-35)49-54-50(38-29-25-36(26-30-38)34-15-5-2-6-16-34)56-51(55-49)57-44-20-10-7-17-39(44)41-31-32-42-40-18-8-11-21-45(40)58(48(42)47(41)57)52-53-43-19-9-12-22-46(43)59-52/h1-32H
InChIKeyRNXAEVHVZPCRCT-UHFFFAOYSA-N
XLogP13.34
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 156556541
2-phenyl-7-[12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzothiazole
CID 166583370
2-[2-[12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
CID 166583027
2-(5-phenylindolo[3,2-b]indol-10-yl)-1,3-benzothiazole
CID 121298561
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 134168913
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
6,31-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene
CID 88949841
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(2,5-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165480
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(2,4-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165397
2-phenyl-7-[12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-1,3-benzoxazole
CID 166583428
2-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzoxazole
CID 166582968
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole;ethane
CID 160718098

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole?
The IUPAC name of 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole (CID 166582993) is 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7nc8ccccc8s7)c6c54)n3)cc2)cc1.
What is the InChIKey of 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole?
The InChIKey is RNXAEVHVZPCRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6S/c1-3-13-33(14-4-1)35-23-27-37(28-24-35)49-54-50(38-29-25-36(26-30-38)34-15-5-2-6-16-34)56-51(55-49)57-44-20-10-7-17-39(44)41-31-32-42-40-18-8-11-21-45(40)58(48(42)47(41)57)52-53-43-19-9-12-22-46(43)59-52/h1-32H.
What are the key properties of 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole?
2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole has a molecular weight of 772.94 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzothiazole is sourced from PubChem (CID 166582993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).