cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane

C57H41N5S — CID 170251629

About cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane

cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane (PubChem CID 170251629) has the molecular formula C57H41N5S and a molecular weight of 828.06 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane
• PubChem CID: 170251629
• Molecular Formula: C57H41N5S
• Molecular Weight: 828.06 g/mol
• Exact Mass: 827.31
• IUPAC Name: cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane
• SMILES: C1=CC(S(c2ccccc2)(c2ccccc2)c2ccc3c(c2)c2ccc4c5ccccc5[nH]c4c2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=CCC1
• InChI: InChI=1S/C57H41N5S/c1-6-19-39(20-7-1)55-59-56(40-21-8-2-9-22-40)61-57(60-55)41-23-18-24-42(37-41)62-52-36-33-46(38-50(52)49-35-34-48-47-31-16-17-32-51(47)58-53(48)54(49)62)63(43-25-10-3-11-26-43,44-27-12-4-13-28-44)45-29-14-5-15-30-45/h1-4,6-14,16-38,58H,5,15H2
• InChIKey: WQNBXSSNQOSKIA-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.06
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane?

The IUPAC name of cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane (CID 170251629) is cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane.

What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane?

The canonical SMILES for cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane is C1=CC(S(c2ccccc2)(c2ccccc2)c2ccc3c(c2)c2ccc4c5ccccc5[nH]c4c2n3-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)=CCC1.

What is the InChIKey of cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane?

The InChIKey is WQNBXSSNQOSKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N5S/c1-6-19-39(20-7-1)55-59-56(40-21-8-2-9-22-40)61-57(60-55)41-23-18-24-42(37-41)62-52-36-33-46(38-50(52)49-35-34-48-47-31-16-17-32-51(47)58-53(48)54(49)62)63(43-25-10-3-11-26-43,44-27-12-4-13-28-44)45-29-14-5-15-30-45/h1-4,6-14,16-38,58H,5,15H2.

What are the key properties of cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane?

cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane has a molecular weight of 828.06 g/mol, XLogP of 15.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 170251629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).