[13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane

C110H79NSi3 — CID 164844639

About [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane

[13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane (PubChem CID 164844639) has the molecular formula C110H79NSi3 and a molecular weight of 1504.14 g/mol. Its IUPAC name is [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane.

Molecular Properties

• Compound Name: [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
• PubChem CID: 164844639
• Molecular Formula: C110H79NSi3
• Molecular Weight: 1504.14 g/mol
• Exact Mass: 1502.58
• IUPAC Name: [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7c(-c8cccc([Si](c9ccccc9)(c9ccccc9)c9ccccc9)c8)cccc7-c7cccc([Si](c8ccccc8)(c8ccccc8)c8ccccc8)c7)ccc65)c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C110H79NSi3/c1-10-38-78(39-11-1)79-40-32-61-93(74-79)114(89-55-24-8-25-56-89,90-57-26-9-27-58-90)105-71-37-68-100-107-97-63-28-29-64-98(97)110(109(100)105)108-99(107)67-36-70-104(108)111-102-69-31-30-62-96(102)101-77-82(72-73-103(101)111)106-94(80-41-33-59-91(75-80)112(83-43-12-2-13-44-83,84-45-14-3-15-46-84)85-47-16-4-17-48-85)65-35-66-95(106)81-42-34-60-92(76-81)113(86-49-18-5-19-50-86,87-51-20-6-21-52-87)88-53-22-7-23-54-88/h1-77,107,110H/i1D,10D,11D,38D,39D
• InChIKey: LVKFGQNXHRKOMP-NTMLDGQBSA-N
• XLogP: 18.57
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1504.14
LogP ≤ 5	18.57
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 [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane?

The IUPAC name of [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane (CID 164844639) is [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane.

What is the SMILES notation for [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane?

The canonical SMILES for [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane is [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7c(-c8cccc([Si](c9ccccc9)(c9ccccc9)c9ccccc9)c8)cccc7-c7cccc([Si](c8ccccc8)(c8ccccc8)c8ccccc8)c7)ccc65)c43)c2)c([2H])c1[2H].

What is the InChIKey of [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane?

The InChIKey is LVKFGQNXHRKOMP-NTMLDGQBSA-N. The full InChI is InChI=1S/C110H79NSi3/c1-10-38-78(39-11-1)79-40-32-61-93(74-79)114(89-55-24-8-25-56-89,90-57-26-9-27-58-90)105-71-37-68-100-107-97-63-28-29-64-98(97)110(109(100)105)108-99(107)67-36-70-104(108)111-102-69-31-30-62-96(102)101-77-82(72-73-103(101)111)106-94(80-41-33-59-91(75-80)112(83-43-12-2-13-44-83,84-45-14-3-15-46-84)85-47-16-4-17-48-85)65-35-66-95(106)81-42-34-60-92(76-81)113(86-49-18-5-19-50-86,87-51-20-6-21-52-87)88-53-22-7-23-54-88/h1-77,107,110H/i1D,10D,11D,38D,39D.

What are the key properties of [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane?

[13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane has a molecular weight of 1504.14 g/mol, XLogP of 18.57, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane is sourced from PubChem (CID 164844639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).