2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

C51H31N5S — CID 67701024

IUPAC2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)ccc43)n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-14-32(15-5-1)49-52-50(33-16-6-2-7-17-33)54-51(53-49)56-42-22-12-10-20-37(42)40-30-34(24-27-43(40)56)35-25-28-44-41(31-35)47-45(55(44)36-18-8-3-9-19-36)29-26-39-38-21-11-13-23-46(38)57-48(39)47/h1-31H
InChIKeyYLDJEYMIGIKRMI-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.43
Rot. Bonds5

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 67701024) has the molecular formula C51H31N5S and a molecular weight of 745.91 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID67701024
Molecular FormulaC51H31N5S
Molecular Weight745.91 g/mol
Exact Mass745.23
IUPAC Name2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)ccc43)n2)cc1
InChIInChI=1S/C51H31N5S/c1-4-14-32(15-5-1)49-52-50(33-16-6-2-7-17-33)54-51(53-49)56-42-22-12-10-20-37(42)40-30-34(24-27-43(40)56)35-25-28-44-41(31-35)47-45(55(44)36-18-8-3-9-19-36)29-26-39-38-21-11-13-23-46(38)57-48(39)47/h1-31H
InChIKeyYLDJEYMIGIKRMI-UHFFFAOYSA-N
XLogP13.43
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 90211244
5-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 139496961
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(9-phenylcarbazol-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 171402662
5-[3-[9-(2,6-diphenyl-4-pyridinyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole;5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-2-yl]-[1]benzothiolo[3,2-c]carbazole;5-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 157244604
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 160929281
11-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 134168992
2-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole;5-[4-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 160697794
3,9-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(9-phenylcarbazol-2-yl)carbazole
CID 122431757
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146573165
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 160758433
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-10-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 153460399

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 67701024) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7sc8ccccc8c7ccc5n6-c5ccccc5)ccc43)n2)cc1.
What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is YLDJEYMIGIKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5S/c1-4-14-32(15-5-1)49-52-50(33-16-6-2-7-17-33)54-51(53-49)56-42-22-12-10-20-37(42)40-30-34(24-27-43(40)56)35-25-28-44-41(31-35)47-45(55(44)36-18-8-3-9-19-36)29-26-39-38-21-11-13-23-46(38)57-48(39)47/h1-31H.
What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 745.91 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 67701024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).