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

C76H44N6S2 — CID 176615411

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

5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176615411) has the molecular formula C76H44N6S2 and a molecular weight of 1120.46 g/mol. Its IUPAC name is 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 176615411
• Molecular Formula: C76H44N6S2
• Molecular Weight: 1120.46 g/mol
• Exact Mass: 1119.40
• IUPAC Name: 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3sc4c(ccc5c4c4cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc4n5-c4c([N+]#[C-])cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C76H44N6S2/c1-77-60-45-59(76-79-74(49-27-13-5-14-28-49)78-75(80-76)50-29-15-6-16-30-50)67(48-25-11-4-12-26-48)71(82-61-33-19-17-32-56(61)68-63(82)40-37-54-53-31-18-20-34-65(53)83-72(54)68)70(60)81-62-39-35-51(46-21-7-2-8-22-46)44-58(62)69-64(81)41-38-55-57-43-52(47-23-9-3-10-24-47)36-42-66(57)84-73(55)69/h2-45H/i2D,3D,4D,7D,8D,9D,10D,11D,12D,21D,22D,23D,24D,25D,26D
• InChIKey: BXOJPMWVCPHJTB-ALCLCNAUSA-N
• XLogP: 21.35
• TPSA: 52.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.46
LogP ≤ 5	21.35
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-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole (CID 176615411) is 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3sc4c(ccc5c4c4cc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])ccc4n5-c4c([N+]#[C-])cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4-n4c5ccccc5c5c6sc7ccccc7c6ccc54)c3c2)c([2H])c1[2H].

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

The InChIKey is BXOJPMWVCPHJTB-ALCLCNAUSA-N. The full InChI is InChI=1S/C76H44N6S2/c1-77-60-45-59(76-79-74(49-27-13-5-14-28-49)78-75(80-76)50-29-15-6-16-30-50)67(48-25-11-4-12-26-48)71(82-61-33-19-17-32-56(61)68-63(82)40-37-54-53-31-18-20-34-65(53)83-72(54)68)70(60)81-62-39-35-51(46-21-7-2-8-22-46)44-58(62)69-64(81)41-38-55-57-43-52(47-23-9-3-10-24-47)36-42-66(57)84-73(55)69/h2-45H/i2D,3D,4D,7D,8D,9D,10D,11D,12D,21D,22D,23D,24D,25D,26D.

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

5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1120.46 g/mol, XLogP of 21.35, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2,9-bis(2,3,4,5,6-pentadeuteriophenyl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176615411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).