[(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane

C63H45NOSi — CID 176760249

About [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane

[(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane (PubChem CID 176760249) has the molecular formula C63H45NOSi and a molecular weight of 865.18 g/mol. Its IUPAC name is [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane.

Molecular Properties

• Compound Name: [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane
• PubChem CID: 176760249
• Molecular Formula: C63H45NOSi
• Molecular Weight: 865.18 g/mol
• Exact Mass: 864.36
• IUPAC Name: [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c([Si](/C(=C/C=C)C2=C(C)C3c4ccccc4C2c2c3cccc2-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)(c2ccccc2)c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C63H45NOSi/c1-3-20-59(66(44-21-7-4-8-22-44,45-23-9-5-10-24-45)46-25-11-6-12-26-46)61-41(2)60-49-29-13-14-30-50(49)63(61)62-51(60)31-19-33-56(62)64-54-32-17-15-27-47(54)52-39-42(35-37-55(52)64)43-36-38-58-53(40-43)48-28-16-18-34-57(48)65-58/h3-40,60,63H,1H2,2H3/b59-20+/i4D,7D,8D,21D,22D
• InChIKey: ABZAVYNGHIGWCH-VWMCEIIISA-N
• XLogP: 14.08
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.18
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane?

The IUPAC name of [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane (CID 176760249) is [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane.

What is the SMILES notation for [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane?

The canonical SMILES for [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane is [2H]c1c([2H])c([2H])c([Si](/C(=C/C=C)C2=C(C)C3c4ccccc4C2c2c3cccc2-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)(c2ccccc2)c2ccccc2)c([2H])c1[2H].

What is the InChIKey of [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane?

The InChIKey is ABZAVYNGHIGWCH-VWMCEIIISA-N. The full InChI is InChI=1S/C63H45NOSi/c1-3-20-59(66(44-21-7-4-8-22-44,45-23-9-5-10-24-45)46-25-11-6-12-26-46)61-41(2)60-49-29-13-14-30-50(49)63(61)62-51(60)31-19-33-56(62)64-54-32-17-15-27-47(54)52-39-42(35-37-55(52)64)43-36-38-58-53(40-43)48-28-16-18-34-57(48)65-58/h3-40,60,63H,1H2,2H3/b59-20+/i4D,7D,8D,21D,22D.

What are the key properties of [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane?

[(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane has a molecular weight of 865.18 g/mol, XLogP of 14.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane is sourced from PubChem (CID 176760249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).