7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

C62H39N5S — CID 153460156

About 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole

7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (PubChem CID 153460156) has the molecular formula C62H39N5S and a molecular weight of 886.10 g/mol. Its IUPAC name is 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 153460156
• Molecular Formula: C62H39N5S
• Molecular Weight: 886.10 g/mol
• Exact Mass: 885.29
• IUPAC Name: 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3cccc4sc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c34)n2)cc1
• InChI: InChI=1S/C62H39N5S/c1-6-19-40(20-7-1)47-34-33-44(37-52(47)41-21-8-2-9-22-41)45-38-53(62-65-60(42-23-10-3-11-24-42)64-61(66-62)43-25-12-4-13-26-43)57(63-39-45)50-30-18-32-55-56(50)51-36-35-49-48-29-16-17-31-54(48)67(58(49)59(51)68-55)46-27-14-5-15-28-46/h1-39H
• InChIKey: PUADSCBXWCSEPP-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.10
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole (CID 153460156) is 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5ccccc5)c(-c5ccccc5)c4)cnc3-c3cccc4sc5c(ccc6c7ccccc7n(-c7ccccc7)c65)c34)n2)cc1.

What is the InChIKey of 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is PUADSCBXWCSEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5S/c1-6-19-40(20-7-1)47-34-33-44(37-52(47)41-21-8-2-9-22-41)45-38-53(62-65-60(42-23-10-3-11-24-42)64-61(66-62)43-25-12-4-13-26-43)57(63-39-45)50-30-18-32-55-56(50)51-36-35-49-48-29-16-17-31-54(48)67(58(49)59(51)68-55)46-27-14-5-15-28-46/h1-39H.

What are the key properties of 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole?

7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 886.10 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(3,4-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 153460156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).