[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane

C82H51N5OSi — CID 176635597

About [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane

[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane (PubChem CID 176635597) has the molecular formula C82H51N5OSi and a molecular weight of 1180.61 g/mol. Its IUPAC name is [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane.

Molecular Properties

• Compound Name: [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane
• PubChem CID: 176635597
• Molecular Formula: C82H51N5OSi
• Molecular Weight: 1180.61 g/mol
• Exact Mass: 1179.57
• IUPAC Name: [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)Oc2cc4c5ccccc5c5ccccc5c4cc2C32c3ccccc3-c3ccccc32)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C82H51N5OSi/c1-3-25-53(26-4-1)89(54-27-5-2-6-28-54,55-29-23-24-52(48-55)79-83-80(86-73-42-19-13-36-63(73)64-37-14-20-43-74(64)86)85-81(84-79)87-75-44-21-15-38-65(75)66-39-16-22-45-76(66)87)56-46-47-71-77(49-56)88-78-51-68-60-33-10-8-31-58(60)57-30-7-9-32-59(57)67(68)50-72(78)82(71)69-40-17-11-34-61(69)62-35-12-18-41-70(62)82/h1-51H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,36D,37D,38D,39D,42D,43D,44D,45D,48D
• InChIKey: RCCIDGZYBOSQBM-ANACKBBASA-N
• XLogP: 17.04
• TPSA: 57.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.61
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane?

The IUPAC name of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane (CID 176635597) is [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane.

What is the SMILES notation for [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane?

The canonical SMILES for [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane is [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)Oc2cc4c5ccccc5c5ccccc5c4cc2C32c3ccccc3-c3ccccc32)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)nc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)n3)c2[2H])c([2H])c1[2H].

What is the InChIKey of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane?

The InChIKey is RCCIDGZYBOSQBM-ANACKBBASA-N. The full InChI is InChI=1S/C82H51N5OSi/c1-3-25-53(26-4-1)89(54-27-5-2-6-28-54,55-29-23-24-52(48-55)79-83-80(86-73-42-19-13-36-63(73)64-37-14-20-43-74(64)86)85-81(84-79)87-75-44-21-15-38-65(75)66-39-16-22-45-76(66)87)56-46-47-71-77(49-56)88-78-51-68-60-33-10-8-31-58(60)57-30-7-9-32-59(57)67(68)50-72(78)82(71)69-40-17-11-34-61(69)62-35-12-18-41-70(62)82/h1-51H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,36D,37D,38D,39D,42D,43D,44D,45D,48D.

What are the key properties of [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane?

[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane has a molecular weight of 1180.61 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,5,6-tetradeuteriophenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-spiro[17-oxahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene-24,9'-fluorene]-20-ylsilane is sourced from PubChem (CID 176635597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).