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

C56H34N6S — CID 67701000

IUPAC2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6c8sc9ccccc9c8ccc6n7-c6ccccc6)ccc54)nc3)n2)cc1
InChIInChI=1S/C56H34N6S/c1-4-14-35(15-5-1)54-58-55(36-16-6-2-7-17-36)60-56(59-54)39-26-31-51(57-34-39)62-46-22-12-10-20-41(46)44-32-37(24-28-47(44)62)38-25-29-48-45(33-38)52-49(61(48)40-18-8-3-9-19-40)30-27-43-42-21-11-13-23-50(42)63-53(43)52/h1-34H
InChIKeyBTUGKGXJHPFKNN-UHFFFAOYSA-N
MW823.00 g/mol
LogP14.50
Rot. Bonds6

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

2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 67701000) has the molecular formula C56H34N6S and a molecular weight of 823.00 g/mol. Its IUPAC name is 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
PubChem CID67701000
Molecular FormulaC56H34N6S
Molecular Weight823.00 g/mol
Exact Mass822.26
IUPAC Name2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6c8sc9ccccc9c8ccc6n7-c6ccccc6)ccc54)nc3)n2)cc1
InChIInChI=1S/C56H34N6S/c1-4-14-35(15-5-1)54-58-55(36-16-6-2-7-17-36)60-56(59-54)39-26-31-51(57-34-39)62-46-22-12-10-20-41(46)44-32-37(24-28-47(44)62)38-25-29-48-45(33-38)52-49(61(48)40-18-8-3-9-19-40)30-27-43-42-21-11-13-23-50(42)63-53(43)52/h1-34H
InChIKeyBTUGKGXJHPFKNN-UHFFFAOYSA-N
XLogP14.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole (CID 67701000) is 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6c8sc9ccccc9c8ccc6n7-c6ccccc6)ccc54)nc3)n2)cc1.
What is the InChIKey of 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is BTUGKGXJHPFKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6S/c1-4-14-35(15-5-1)54-58-55(36-16-6-2-7-17-36)60-56(59-54)39-26-31-51(57-34-39)62-46-22-12-10-20-41(46)44-32-37(24-28-47(44)62)38-25-29-48-45(33-38)52-49(61(48)40-18-8-3-9-19-40)30-27-43-42-21-11-13-23-50(42)63-53(43)52/h1-34H.
What are the key properties of 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole?
2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 823.00 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]carbazol-3-yl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 67701000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).