5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole

C88H52N6S2 — CID 176615386

About 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole

5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176615386) has the molecular formula C88H52N6S2 and a molecular weight of 1272.65 g/mol. Its IUPAC name is 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 176615386
• Molecular Formula: C88H52N6S2
• Molecular Weight: 1272.65 g/mol
• Exact Mass: 1271.46
• IUPAC Name: 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc([N+]#[C-])c(-n4c5ccc(-c6ccccc6)cc5c5c6sc7ccc(-c8ccccc8)cc7c6ccc54)c(-n4c5ccc(-c6ccccc6)cc5c5c6sc7ccc(-c8ccccc8)cc7c6ccc54)c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C88H52N6S2/c1-89-72-53-71(88-91-86(59-33-19-7-20-34-59)90-87(92-88)60-35-21-8-22-36-60)79(58-31-17-6-18-32-58)83(94-74-44-38-62(55-25-11-3-12-26-55)52-70(74)81-76(94)46-42-66-68-50-64(57-29-15-5-16-30-57)40-48-78(68)96-85(66)81)82(72)93-73-43-37-61(54-23-9-2-10-24-54)51-69(73)80-75(93)45-41-65-67-49-63(56-27-13-4-14-28-56)39-47-77(67)95-84(65)80/h2-53H/i6D,7D,8D,17D,18D,19D,20D,21D,22D,31D,32D,33D,34D,35D,36D
• InChIKey: ZDXINPUSCFOBQH-IYEDBRLDSA-N
• XLogP: 24.69
• TPSA: 52.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1272.65
LogP ≤ 5	24.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (CID 176615386) is 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc([N+]#[C-])c(-n4c5ccc(-c6ccccc6)cc5c5c6sc7ccc(-c8ccccc8)cc7c6ccc54)c(-n4c5ccc(-c6ccccc6)cc5c5c6sc7ccc(-c8ccccc8)cc7c6ccc54)c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].

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

The InChIKey is ZDXINPUSCFOBQH-IYEDBRLDSA-N. The full InChI is InChI=1S/C88H52N6S2/c1-89-72-53-71(88-91-86(59-33-19-7-20-34-59)90-87(92-88)60-35-21-8-22-36-60)79(58-31-17-6-18-32-58)83(94-74-44-38-62(55-25-11-3-12-26-55)52-70(74)81-76(94)46-42-66-68-50-64(57-29-15-5-16-30-57)40-48-78(68)96-85(66)81)82(72)93-73-43-37-61(54-23-9-2-10-24-54)51-69(73)80-75(93)45-41-65-67-49-63(56-27-13-4-14-28-56)39-47-77(67)95-84(65)80/h2-53H/i6D,7D,8D,17D,18D,19D,20D,21D,22D,31D,32D,33D,34D,35D,36D.

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

5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1272.65 g/mol, XLogP of 24.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-(2,9-diphenyl-[1]benzothiolo[3,2-c]carbazol-5-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176615386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).