[13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane

C92H59NO2Si — CID 164844973

About [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane

[13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane (PubChem CID 164844973) has the molecular formula C92H59NO2Si and a molecular weight of 1248.64 g/mol. Its IUPAC name is [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane.

Molecular Properties

• Compound Name: [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane
• PubChem CID: 164844973
• Molecular Formula: C92H59NO2Si
• Molecular Weight: 1248.64 g/mol
• Exact Mass: 1247.49
• IUPAC Name: [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3cccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7c(-c8ccc9oc%10ccccc%10c9c8)cccc7-c7ccc8oc9ccccc9c8c7)ccc65)c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C92H59NO2Si/c1-4-23-58(24-5-1)60-27-18-31-66(53-60)96(65-29-8-3-9-30-65,67-32-19-28-61(54-67)59-25-6-2-7-26-59)87-46-22-41-76-89-73-36-10-11-37-74(73)92(91(76)87)90-75(89)40-21-43-82(90)93-80-42-15-12-33-70(80)77-57-64(47-50-81(77)93)88-68(62-48-51-85-78(55-62)71-34-13-16-44-83(71)94-85)38-20-39-69(88)63-49-52-86-79(56-63)72-35-14-17-45-84(72)95-86/h1-57,89,92H/i1D,2D,4D,5D,6D,7D,23D,24D,25D,26D
• InChIKey: LTLFEPCWEMQMEK-MGCHFENVSA-N
• XLogP: 21.28
• TPSA: 31.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1248.64
LogP ≤ 5	21.28
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-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

The IUPAC name of [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane (CID 164844973) is [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane.

What is the SMILES notation for [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

The canonical SMILES for [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane is [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3cccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3)c3cccc4c3C3c5ccccc5C4c4cccc(-n5c6ccccc6c6cc(-c7c(-c8ccc9oc%10ccccc%10c9c8)cccc7-c7ccc8oc9ccccc9c8c7)ccc65)c43)c2)c([2H])c1[2H].

What is the InChIKey of [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

The InChIKey is LTLFEPCWEMQMEK-MGCHFENVSA-N. The full InChI is InChI=1S/C92H59NO2Si/c1-4-23-58(24-5-1)60-27-18-31-66(53-60)96(65-29-8-3-9-30-65,67-32-19-28-61(54-67)59-25-6-2-7-26-59)87-46-22-41-76-89-73-36-10-11-37-74(73)92(91(76)87)90-75(89)40-21-43-82(90)93-80-42-15-12-33-70(80)77-57-64(47-50-81(77)93)88-68(62-48-51-85-78(55-62)71-34-13-16-44-83(71)94-85)38-20-39-69(88)63-49-52-86-79(56-63)72-35-14-17-45-84(72)95-86/h1-57,89,92H/i1D,2D,4D,5D,6D,7D,23D,24D,25D,26D.

What are the key properties of [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane?

[13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane has a molecular weight of 1248.64 g/mol, XLogP of 21.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [13-[3-[2,6-di(dibenzofuran-2-yl)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]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane is sourced from PubChem (CID 164844973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).