3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole

C49H29N3S — CID 177077279

About 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole

3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole (PubChem CID 177077279) has the molecular formula C49H29N3S and a molecular weight of 696.89 g/mol. Its IUPAC name is 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
• PubChem CID: 177077279
• Molecular Formula: C49H29N3S
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.24
• IUPAC Name: 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7cccc([N+]#[C-])c7)ccc65)ccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H29N3S/c1-50-34-13-9-14-35(29-34)51-43-18-7-5-15-38(43)41-27-32(21-25-45(41)51)33-22-26-46-42(28-33)39-16-6-8-19-44(39)52(46)36-23-24-40-48(30-36)53-47-20-10-17-37(49(40)47)31-11-3-2-4-12-31/h2-30H/i2D,3D,4D,11D,12D
• InChIKey: BEPZJWJKICLKLY-BUVYRCLESA-N
• XLogP: 14.13
• TPSA: 14.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?

The IUPAC name of 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole (CID 177077279) is 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole.

What is the SMILES notation for 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?

The canonical SMILES for 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7cccc([N+]#[C-])c7)ccc65)ccc4c23)c([2H])c1[2H].

What is the InChIKey of 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?

The InChIKey is BEPZJWJKICLKLY-BUVYRCLESA-N. The full InChI is InChI=1S/C49H29N3S/c1-50-34-13-9-14-35(29-34)51-43-18-7-5-15-38(43)41-27-32(21-25-45(41)51)33-22-26-46-42(28-33)39-16-6-8-19-44(39)52(46)36-23-24-40-48(30-36)53-47-20-10-17-37(49(40)47)31-11-3-2-4-12-31/h2-30H/i2D,3D,4D,11D,12D.

What are the key properties of 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?

3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole has a molecular weight of 696.89 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole is sourced from PubChem (CID 177077279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).