[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane

C69H71N5Si7 — CID 170930242

About [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane

[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane (PubChem CID 170930242) has the molecular formula C69H71N5Si7 and a molecular weight of 1166.96 g/mol. Its IUPAC name is [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane.

Molecular Properties

• Compound Name: [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane
• PubChem CID: 170930242
• Molecular Formula: C69H71N5Si7
• Molecular Weight: 1166.96 g/mol
• Exact Mass: 1165.41
• IUPAC Name: [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane
• SMILES: C[Si]12CC[Si](C)(CC1)c1cc([Si](c3cccc(-c4nc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)c3)(c3ccc4c(c3)[Si]3(C)CC[Si]4(C)CC3)c3ccc4c(c3)[Si]3(C)CC[Si]4(C)CC3)ccc12
• InChI: InChI=1S/C69H71N5Si7/c1-75-32-38-78(4,39-33-75)64-45-50(26-29-61(64)75)81(51-27-30-62-65(46-51)79(5)40-34-76(62,2)35-41-79,52-28-31-63-66(47-52)80(6)42-36-77(63,3)37-43-80)49-17-15-16-48(44-49)67-70-68(73-57-22-11-7-18-53(57)54-19-8-12-23-58(54)73)72-69(71-67)74-59-24-13-9-20-55(59)56-21-10-14-25-60(56)74/h7-31,44-47H,32-43H2,1-6H3
• InChIKey: LPYQGUCYJXODRU-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.96
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane?

The IUPAC name of [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane (CID 170930242) is [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane.

What is the SMILES notation for [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane?

The canonical SMILES for [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane is C[Si]12CC[Si](C)(CC1)c1cc([Si](c3cccc(-c4nc(-n5c6ccccc6c6ccccc65)nc(-n5c6ccccc6c6ccccc65)n4)c3)(c3ccc4c(c3)[Si]3(C)CC[Si]4(C)CC3)c3ccc4c(c3)[Si]3(C)CC[Si]4(C)CC3)ccc12.

What is the InChIKey of [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane?

The InChIKey is LPYQGUCYJXODRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H71N5Si7/c1-75-32-38-78(4,39-33-75)64-45-50(26-29-61(64)75)81(51-27-30-62-65(46-51)79(5)40-34-76(62,2)35-41-79,52-28-31-63-66(47-52)80(6)42-36-77(63,3)37-43-80)49-17-15-16-48(44-49)67-70-68(73-57-22-11-7-18-53(57)54-19-8-12-23-58(54)73)72-69(71-67)74-59-24-13-9-20-55(59)56-21-10-14-25-60(56)74/h7-31,44-47H,32-43H2,1-6H3.

What are the key properties of [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane?

[3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane has a molecular weight of 1166.96 g/mol, XLogP of 10.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,6-di(carbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-tris(1,8-dimethyl-1,8-disilatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-4-yl)silane is sourced from PubChem (CID 170930242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).