diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane

C60H40N2S — CID 163745728

About diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane

diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane (PubChem CID 163745728) has the molecular formula C60H40N2S and a molecular weight of 821.06 g/mol. Its IUPAC name is diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane.

Molecular Properties

• Compound Name: diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane
• PubChem CID: 163745728
• Molecular Formula: C60H40N2S
• Molecular Weight: 821.06 g/mol
• Exact Mass: 820.29
• IUPAC Name: diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2cccc(S(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1
• InChI: InChI=1S/C60H40N2S/c1-4-19-41(20-5-1)61-57-33-16-14-31-52(57)55-40-60-56(39-59(55)61)53-32-15-17-34-58(53)62(60)42-21-18-26-45(37-42)63(43-22-6-2-7-23-43,44-24-8-3-9-25-44)46-35-36-51-49-29-11-10-27-47(49)48-28-12-13-30-50(48)54(51)38-46/h1-40H
• InChIKey: LLRMFCJGPJDSOV-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.06
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane?

The IUPAC name of diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane (CID 163745728) is diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane.

What is the SMILES notation for diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane?

The canonical SMILES for diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane is c1ccc(-n2c3ccccc3c3cc4c(cc32)c2ccccc2n4-c2cccc(S(c3ccccc3)(c3ccccc3)c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc1.

What is the InChIKey of diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane?

The InChIKey is LLRMFCJGPJDSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S/c1-4-19-41(20-5-1)61-57-33-16-14-31-52(57)55-40-60-56(39-59(55)61)53-32-15-17-34-58(53)62(60)42-21-18-26-45(37-42)63(43-22-6-2-7-23-43,44-24-8-3-9-25-44)46-35-36-51-49-29-11-10-27-47(49)48-28-12-13-30-50(48)54(51)38-46/h1-40H.

What are the key properties of diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane?

diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane has a molecular weight of 821.06 g/mol, XLogP of 16.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[3-(5-phenylindolo[3,2-b]carbazol-11-yl)phenyl]-triphenylen-2-yl-λ4-sulfane is sourced from PubChem (CID 163745728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).