26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene

C87H69BN6O — CID 177278981

About 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene

26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene (PubChem CID 177278981) has the molecular formula C87H69BN6O and a molecular weight of 1225.36 g/mol. Its IUPAC name is 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene
• PubChem CID: 177278981
• Molecular Formula: C87H69BN6O
• Molecular Weight: 1225.36 g/mol
• Exact Mass: 1224.56
• IUPAC Name: 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)C1=C(B3c4c(cc(-c5nc(-c6ccc7c(c6)oc6ccccc67)cc(-n6c7ccccc7c7ccccc76)n5)cc4-n4c5cc6c(cc5c5cccc3c54)c3ccccc3n6-c3ccccc3)N1c1ccc3c(c1)C(C)(C)CCC3(C)C)C2(C)C
• InChI: InChI=1S/C87H69BN6O/c1-84(2,3)52-35-38-64-63(45-52)81-82(87(64,8)9)88-67-29-21-28-60-62-47-61-57-26-15-17-30-69(57)91(53-22-11-10-12-23-53)72(61)49-73(62)94(80(60)67)75-43-51(42-74(79(75)88)92(81)54-36-39-65-66(46-54)86(6,7)41-40-85(65,4)5)83-89-68(50-34-37-59-58-27-16-20-33-76(58)95-77(59)44-50)48-78(90-83)93-70-31-18-13-24-55(70)56-25-14-19-32-71(56)93/h10-39,42-49H,40-41H2,1-9H3
• InChIKey: VAGSHWDJSVCYPZ-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 56.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.36
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The IUPAC name of 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene (CID 177278981) is 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene.

What is the SMILES notation for 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The canonical SMILES for 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene is CC(C)(C)c1ccc2c(c1)C1=C(B3c4c(cc(-c5nc(-c6ccc7c(c6)oc6ccccc67)cc(-n6c7ccccc7c7ccccc76)n5)cc4-n4c5cc6c(cc5c5cccc3c54)c3ccccc3n6-c3ccccc3)N1c1ccc3c(c1)C(C)(C)CCC3(C)C)C2(C)C.

What is the InChIKey of 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

The InChIKey is VAGSHWDJSVCYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H69BN6O/c1-84(2,3)52-35-38-64-63(45-52)81-82(87(64,8)9)88-67-29-21-28-60-62-47-61-57-26-15-17-30-69(57)91(53-22-11-10-12-23-53)72(61)49-73(62)94(80(60)67)75-43-51(42-74(79(75)88)92(81)54-36-39-65-66(46-54)86(6,7)41-40-85(65,4)5)83-89-68(50-34-37-59-58-27-16-20-33-76(58)95-77(59)44-50)48-78(90-83)93-70-31-18-13-24-55(70)56-25-14-19-32-71(56)93/h10-39,42-49H,40-41H2,1-9H3.

What are the key properties of 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene?

26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene has a molecular weight of 1225.36 g/mol, XLogP of 20.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-33-(4-carbazol-9-yl-6-dibenzofuran-3-ylpyrimidin-2-yl)-22,22-dimethyl-5-phenyl-30-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,5,30-triaza-20-boradecacyclo[17.16.1.120,31.02,14.04,12.06,11.015,36.021,29.023,28.035,37]heptatriaconta-2(14),3,6,8,10,12,15,17,19(36),21(29),23(28),24,26,31,33,35(37)-hexadecaene is sourced from PubChem (CID 177278981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).