triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane

C56H39NSi — CID 164844672

About triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane

triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane (PubChem CID 164844672) has the molecular formula C56H39NSi and a molecular weight of 758.05 g/mol. Its IUPAC name is triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane.

Molecular Properties

• Compound Name: triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane
• PubChem CID: 164844672
• Molecular Formula: C56H39NSi
• Molecular Weight: 758.05 g/mol
• Exact Mass: 757.31
• IUPAC Name: triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cccc(-c2cccc3c2C2c4ccccc4C3c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c32)c1
• InChI: InChI=1S/C56H39NSi/c1-4-21-40(22-5-1)58(41-23-6-2-7-24-41,42-25-8-3-9-26-42)52-36-18-33-49-53-46-29-10-11-30-47(46)56(55(49)52)54-43(31-17-32-48(53)54)38-19-16-20-39(37-38)57-50-34-14-12-27-44(50)45-28-13-15-35-51(45)57/h1-37,53,56H/i12D,14D,27D,34D
• InChIKey: QDNOWURODJCMJC-UBBHILNPSA-N
• XLogP: 10.82
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.05
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane?

The IUPAC name of triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane (CID 164844672) is triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane.

What is the SMILES notation for triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane?

The canonical SMILES for triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cccc(-c2cccc3c2C2c4ccccc4C3c3cccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c32)c1.

What is the InChIKey of triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane?

The InChIKey is QDNOWURODJCMJC-UBBHILNPSA-N. The full InChI is InChI=1S/C56H39NSi/c1-4-21-40(22-5-1)58(41-23-6-2-7-24-41,42-25-8-3-9-26-42)52-36-18-33-49-53-46-29-10-11-30-47(46)56(55(49)52)54-43(31-17-32-48(53)54)38-19-16-20-39(37-38)57-50-34-14-12-27-44(50)45-28-13-15-35-51(45)57/h1-37,53,56H/i12D,14D,27D,34D.

What are the key properties of triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane?

triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane has a molecular weight of 758.05 g/mol, XLogP of 10.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for triphenyl-[13-[3-(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl]silane is sourced from PubChem (CID 164844672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).