diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane

C60H40N2OSi — CID 176802864

About diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane

diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane (PubChem CID 176802864) has the molecular formula C60H40N2OSi and a molecular weight of 837.10 g/mol. Its IUPAC name is diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane.

Molecular Properties

• Compound Name: diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane
• PubChem CID: 176802864
• Molecular Formula: C60H40N2OSi
• Molecular Weight: 837.10 g/mol
• Exact Mass: 836.32
• IUPAC Name: diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc2c3ccccc3n(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c2c2c1oc1ccccc12
• InChI: InChI=1S/C60H40N2OSi/c1-4-18-41(19-5-1)42-32-36-46(37-33-42)64(44-20-6-2-7-21-44,45-22-8-3-9-23-45)47-38-34-43(35-39-47)61-53-28-14-12-26-50(53)52-40-56(60-58(59(52)61)51-27-13-17-31-57(51)63-60)62-54-29-15-10-24-48(54)49-25-11-16-30-55(49)62/h1-40H/i10D,15D,24D,29D
• InChIKey: PKBVQVLHAAAOFH-PEQXLWLSSA-N
• XLogP: 12.82
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.10
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane?

The IUPAC name of diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane (CID 176802864) is diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane.

What is the SMILES notation for diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane?

The canonical SMILES for diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc2c3ccccc3n(-c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccc(-c5ccccc5)cc4)cc3)c2c2c1oc1ccccc12.

What is the InChIKey of diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane?

The InChIKey is PKBVQVLHAAAOFH-PEQXLWLSSA-N. The full InChI is InChI=1S/C60H40N2OSi/c1-4-18-41(19-5-1)42-32-36-46(37-33-42)64(44-20-6-2-7-21-44,45-22-8-3-9-23-45)47-38-34-43(35-39-47)61-53-28-14-12-26-50(53)52-40-56(60-58(59(52)61)51-27-13-17-31-57(51)63-60)62-54-29-15-10-24-48(54)49-25-11-16-30-55(49)62/h1-40H/i10D,15D,24D,29D.

What are the key properties of diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane?

diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane has a molecular weight of 837.10 g/mol, XLogP of 12.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-(4-phenylphenyl)-[4-[6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-[1]benzofuro[3,2-a]carbazol-12-yl]phenyl]silane is sourced from PubChem (CID 176802864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).