[6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane

C60H42N2S — CID 171458205

About [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane

[6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane (PubChem CID 171458205) has the molecular formula C60H42N2S and a molecular weight of 823.08 g/mol. Its IUPAC name is [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane
• PubChem CID: 171458205
• Molecular Formula: C60H42N2S
• Molecular Weight: 823.08 g/mol
• Exact Mass: 822.31
• IUPAC Name: [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane
• SMILES: c1ccc(-c2cccc(-c3cccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5c(S(c6ccccc6)(c6ccccc6)c6ccccc6)cccc54)c3)c2)cc1
• InChI: InChI=1S/C60H42N2S/c1-5-20-43(21-6-1)44-22-17-23-45(40-44)46-24-18-25-47(41-46)62-57-39-38-48(61-55-34-15-13-32-52(55)53-33-14-16-35-56(53)61)42-54(57)60-58(62)36-19-37-59(60)63(49-26-7-2-8-27-49,50-28-9-3-10-29-50)51-30-11-4-12-31-51/h1-42H
• InChIKey: PNESCMFDXMMGBX-UHFFFAOYSA-N
• XLogP: 16.56
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.08
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane?

The IUPAC name of [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane (CID 171458205) is [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane.

What is the SMILES notation for [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane?

The canonical SMILES for [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane is c1ccc(-c2cccc(-c3cccc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5c(S(c6ccccc6)(c6ccccc6)c6ccccc6)cccc54)c3)c2)cc1.

What is the InChIKey of [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane?

The InChIKey is PNESCMFDXMMGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2S/c1-5-20-43(21-6-1)44-22-17-23-45(40-44)46-24-18-25-47(41-46)62-57-39-38-48(61-55-34-15-13-32-52(55)53-33-14-16-35-56(53)61)42-54(57)60-58(62)36-19-37-59(60)63(49-26-7-2-8-27-49,50-28-9-3-10-29-50)51-30-11-4-12-31-51/h1-42H.

What are the key properties of [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane?

[6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane has a molecular weight of 823.08 g/mol, XLogP of 16.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 171458205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).