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

C88H51N7S2 — CID 176615433

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

5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176615433) has the molecular formula C88H51N7S2 and a molecular weight of 1285.65 g/mol. Its IUPAC name is 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 176615433
• Molecular Formula: C88H51N7S2
• Molecular Weight: 1285.65 g/mol
• Exact Mass: 1284.46
• IUPAC Name: 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2c4sc5ccccc5c4ccc2n3-c2c([N+]#[C-])cc(-c3nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])n3)c(-n3c4ccc(-c5ccccc5)cc4c4c5sc6ccc(-c7ccccc7)cc6c5ccc43)c2-n2c3ccccc3c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C88H51N7S2/c1-89-70-52-69(88-91-86(56-29-13-5-14-30-56)90-87(92-88)57-31-15-6-16-32-57)81(94-73-44-39-58(53-23-7-2-8-24-53)50-67(73)79-75(94)47-43-65-66-49-60(55-27-11-4-12-28-55)41-48-78(66)97-85(65)79)83(93-71-36-20-17-33-61(71)62-34-18-21-37-72(62)93)82(70)95-74-45-40-59(54-25-9-3-10-26-54)51-68(74)80-76(95)46-42-64-63-35-19-22-38-77(63)96-84(64)80/h2-52H/i3D,5D,6D,9D,10D,13D,14D,15D,16D,25D,26D,29D,30D,31D,32D
• InChIKey: XURWKIAVIATAGB-IMXWGOSRSA-N
• XLogP: 24.45
• TPSA: 57.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.65
LogP ≤ 5	24.45
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-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole (CID 176615433) is 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)c2c4sc5ccccc5c4ccc2n3-c2c([N+]#[C-])cc(-c3nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])n3)c(-n3c4ccc(-c5ccccc5)cc4c4c5sc6ccc(-c7ccccc7)cc6c5ccc43)c2-n2c3ccccc3c3ccccc32)c([2H])c1[2H].

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

The InChIKey is XURWKIAVIATAGB-IMXWGOSRSA-N. The full InChI is InChI=1S/C88H51N7S2/c1-89-70-52-69(88-91-86(56-29-13-5-14-30-56)90-87(92-88)57-31-15-6-16-32-57)81(94-73-44-39-58(53-23-7-2-8-24-53)50-67(73)79-75(94)47-43-65-66-49-60(55-27-11-4-12-28-55)41-48-78(66)97-85(65)79)83(93-71-36-20-17-33-61(71)62-34-18-21-37-72(62)93)82(70)95-74-45-40-59(54-25-9-3-10-26-54)51-68(74)80-76(95)46-42-64-63-35-19-22-38-77(63)96-84(64)80/h2-52H/i3D,5D,6D,9D,10D,13D,14D,15D,16D,25D,26D,29D,30D,31D,32D.

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

5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1285.65 g/mol, XLogP of 24.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-yl-4-isocyano-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazol-5-yl]phenyl]-2,9-diphenyl-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176615433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).