[13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane

C78H53N3Si — CID 164844810

About [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane

[13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane (PubChem CID 164844810) has the molecular formula C78H53N3Si and a molecular weight of 1060.39 g/mol. Its IUPAC name is [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane.

Molecular Properties

• Compound Name: [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane
• PubChem CID: 164844810
• Molecular Formula: C78H53N3Si
• Molecular Weight: 1060.39 g/mol
• Exact Mass: 1059.40
• IUPAC Name: [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane
• SMILES: c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5ccccc5-c5cc(-c6ccccc6-n6c7ccccc7c7ccccc76)nc(-c6ccccc6)n5)c43)c2)cc1
• InChI: InChI=1S/C78H53N3Si/c1-5-26-52(27-6-1)54-30-23-35-57(50-54)82(55-31-9-3-10-32-55,56-33-11-4-12-34-56)73-49-25-45-67-74-63-40-15-16-41-64(63)77(76(67)73)75-62(43-24-44-66(74)75)58-36-13-14-37-59(58)68-51-69(80-78(79-68)53-28-7-2-8-29-53)65-42-19-22-48-72(65)81-70-46-20-17-38-60(70)61-39-18-21-47-71(61)81/h1-51,74,77H
• InChIKey: RBIIDYVTAOKBDU-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.39
LogP ≤ 5	16.27
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 [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane?

The IUPAC name of [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane (CID 164844810) is [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane.

What is the SMILES notation for [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane?

The canonical SMILES for [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane is c1ccc(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-c5ccccc5-c5cc(-c6ccccc6-n6c7ccccc7c7ccccc76)nc(-c6ccccc6)n5)c43)c2)cc1.

What is the InChIKey of [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane?

The InChIKey is RBIIDYVTAOKBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H53N3Si/c1-5-26-52(27-6-1)54-30-23-35-57(50-54)82(55-31-9-3-10-32-55,56-33-11-4-12-34-56)73-49-25-45-67-74-63-40-15-16-41-64(63)77(76(67)73)75-62(43-24-44-66(74)75)58-36-13-14-37-59(58)68-51-69(80-78(79-68)53-28-7-2-8-29-53)65-42-19-22-48-72(65)81-70-46-20-17-38-60(70)61-39-18-21-47-71(61)81/h1-51,74,77H.

What are the key properties of [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane?

[13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane has a molecular weight of 1060.39 g/mol, XLogP of 16.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[2-[6-(2-carbazol-9-ylphenyl)-2-phenylpyrimidin-4-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]-diphenyl-(3-phenylphenyl)silane is sourced from PubChem (CID 164844810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).