19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene

C88H94BN3O — CID 158226674

About 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene (PubChem CID 158226674) has the molecular formula C88H94BN3O and a molecular weight of 1220.55 g/mol. Its IUPAC name is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene.

Molecular Properties

• Compound Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene
• PubChem CID: 158226674
• Molecular Formula: C88H94BN3O
• Molecular Weight: 1220.55 g/mol
• Exact Mass: 1219.75
• IUPAC Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)oc5ccccc57)c5cc(N7c8ccc(-c9ccc(C(C)(C)C)cc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CC6(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C88H94BN3O/c1-52-41-62-64(82(7,8)40-39-81(62,5)6)48-72(52)91-74-50-67-66(85(13,14)60-26-20-21-27-61(60)86(67,15)16)47-70(74)89-69-46-63-65(84(11,12)51-83(63,9)10)49-73(69)90(56-34-35-59-58-25-19-22-28-77(58)93-78(59)45-56)75-43-57(44-76(91)79(75)89)92-71-36-31-54(53-29-32-55(33-30-53)80(2,3)4)42-68(71)87(17)37-23-24-38-88(87,92)18/h19-22,25-36,41-50H,23-24,37-40,51H2,1-18H3
• InChIKey: GDWMTNVVLAIGNA-UHFFFAOYSA-N
• XLogP: 21.96
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.55
LogP ≤ 5	21.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

The IUPAC name of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene (CID 158226674) is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene.

What is the SMILES notation for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

The canonical SMILES for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)oc5ccccc57)c5cc(N7c8ccc(-c9ccc(C(C)(C)C)cc9)cc8C8(C)CCCCC78C)cc1c53)C(C)(C)CC6(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

The InChIKey is GDWMTNVVLAIGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H94BN3O/c1-52-41-62-64(82(7,8)40-39-81(62,5)6)48-72(52)91-74-50-67-66(85(13,14)60-26-20-21-27-61(60)86(67,15)16)47-70(74)89-69-46-63-65(84(11,12)51-83(63,9)10)49-73(69)90(56-34-35-59-58-25-19-22-28-77(58)93-78(59)45-56)75-43-57(44-76(91)79(75)89)92-71-36-31-54(53-29-32-55(33-30-53)80(2,3)4)42-68(71)87(17)37-23-24-38-88(87,92)18/h19-22,25-36,41-50H,23-24,37-40,51H2,1-18H3.

What are the key properties of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene?

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene has a molecular weight of 1220.55 g/mol, XLogP of 21.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-22-dibenzofuran-3-yl-5,5,12,12,26,26,28,28-octamethyl-16-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.14.1.02,15.04,13.06,11.021,32.023,31.025,29]dotriaconta-2,4(13),6,8,10,14,17,19,21(32),23,25(29),30-dodecaene is sourced from PubChem (CID 158226674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).