[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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane

C82H49N5O3Si — CID 176635554

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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane (PubChem CID 176635554) has the molecular formula C82H49N5O3Si and a molecular weight of 1210.60 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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane
• PubChem CID: 176635554
• Molecular Formula: C82H49N5O3Si
• Molecular Weight: 1210.60 g/mol
• Exact Mass: 1209.55
• 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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)Oc2ccccc2C32c3ccc4c(oc5ccccc54)c3-c3c2ccc2oc4ccccc4c32)(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/C82H49N5O3Si/c1-3-23-51(24-4-1)91(52-25-5-2-6-26-52,53-27-21-22-50(48-53)79-83-80(86-66-35-14-7-28-55(66)56-29-8-15-36-67(56)86)85-81(84-79)87-68-37-16-9-30-57(68)58-31-10-17-38-69(58)87)54-42-44-63-74(49-54)89-72-41-20-13-34-62(72)82(63)64-46-47-73-75(61-33-12-19-40-71(61)88-73)76(64)77-65(82)45-43-60-59-32-11-18-39-70(59)90-78(60)77/h1-49H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,14D,15D,16D,17D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,35D,36D,37D,38D,48D
• InChIKey: KHVYXFKDFTZQLZ-PWWAWLNBSA-N
• XLogP: 17.38
• TPSA: 84.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.60
LogP ≤ 5	17.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane (CID 176635554) 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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane is [2H]c1c([2H])c([2H])c([Si](c2ccc3c(c2)Oc2ccccc2C32c3ccc4c(oc5ccccc54)c3-c3c2ccc2oc4ccccc4c32)(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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane?

The InChIKey is KHVYXFKDFTZQLZ-PWWAWLNBSA-N. The full InChI is InChI=1S/C82H49N5O3Si/c1-3-23-51(24-4-1)91(52-25-5-2-6-26-52,53-27-21-22-50(48-53)79-83-80(86-66-35-14-7-28-55(66)56-29-8-15-36-67(56)86)85-81(84-79)87-68-37-16-9-30-57(68)58-31-10-17-38-69(58)87)54-42-44-63-74(49-54)89-72-41-20-13-34-62(72)82(63)64-46-47-73-75(61-33-12-19-40-71(61)88-73)76(64)77-65(82)45-43-60-59-32-11-18-39-70(59)90-78(60)77/h1-49H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,14D,15D,16D,17D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,35D,36D,37D,38D,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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane has a molecular weight of 1210.60 g/mol, XLogP of 17.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaene-15,9'-xanthene]-3'-ylsilane is sourced from PubChem (CID 176635554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).