5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole

C94H54N6O2S — CID 176615303

About 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole

5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole (PubChem CID 176615303) has the molecular formula C94H54N6O2S and a molecular weight of 1331.57 g/mol. Its IUPAC name is 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 176615303
• Molecular Formula: C94H54N6O2S
• Molecular Weight: 1331.57 g/mol
• Exact Mass: 1330.40
• IUPAC Name: 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccccc5c4c3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccc(-c6ccccc6)cc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccc(-c5ccccc5)cc4c3ccc21
• InChI: InChI=1S/C94H54N6O2S/c1-95-76-55-75(94-97-92(61-32-18-7-19-33-61)96-93(98-94)66-40-49-84-72(54-66)67-34-20-21-35-83(67)103-84)88(99-77-43-36-62(56-22-8-2-9-23-56)52-73(77)86-79(99)45-41-68-70-50-64(58-26-12-4-13-27-58)38-47-81(70)101-90(68)86)85(60-30-16-6-17-31-60)89(76)100-78-44-37-63(57-24-10-3-11-25-57)53-74(78)87-80(100)46-42-69-71-51-65(59-28-14-5-15-29-59)39-48-82(71)102-91(69)87/h2-55H
• InChIKey: BGRICYIAFLSWCG-UHFFFAOYSA-N
• XLogP: 26.12
• TPSA: 79.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.57
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole (CID 176615303) is 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccccc5c4c3)n2)c(-n2c3ccc(-c4ccccc4)cc3c3c4oc5ccc(-c6ccccc6)cc5c4ccc32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2c3oc4ccc(-c5ccccc5)cc4c3ccc21.

What is the InChIKey of 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

The InChIKey is BGRICYIAFLSWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H54N6O2S/c1-95-76-55-75(94-97-92(61-32-18-7-19-33-61)96-93(98-94)66-40-49-84-72(54-66)67-34-20-21-35-83(67)103-84)88(99-77-43-36-62(56-22-8-2-9-23-56)52-73(77)86-79(99)45-41-68-70-50-64(58-26-12-4-13-27-58)38-47-81(70)101-90(68)86)85(60-30-16-6-17-31-60)89(76)100-78-44-37-63(57-24-10-3-11-25-57)53-74(78)87-80(100)46-42-69-71-51-65(59-28-14-5-15-29-59)39-48-82(71)102-91(69)87/h2-55H.

What are the key properties of 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole?

5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole has a molecular weight of 1331.57 g/mol, XLogP of 26.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(2,9-diphenyl-[1]benzofuro[3,2-c]carbazol-5-yl)-6-isocyano-2-phenylphenyl]-2,9-diphenyl-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 176615303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).