19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

C92H104BN3 — CID 166497430

About 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (PubChem CID 166497430) has the molecular formula C92H104BN3 and a molecular weight of 1262.68 g/mol. Its IUPAC name is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

Molecular Properties

• Compound Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• PubChem CID: 166497430
• Molecular Formula: C92H104BN3
• Molecular Weight: 1262.68 g/mol
• Exact Mass: 1261.83
• IUPAC Name: 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C92H104BN3/c1-83(2,3)60-35-32-57(33-36-60)59-34-40-77-73(48-59)91(19)42-26-27-43-92(91,20)96(77)63-51-80-82-81(52-63)95(76-41-37-61(84(4,5)6)49-64(76)58-28-22-21-23-29-58)79-56-72-71(89(15,16)66-30-24-25-31-67(66)90(72,17)18)54-75(79)93(82)74-53-69-70(88(13,14)47-46-87(69,11)12)55-78(74)94(80)62-38-39-65-68(50-62)86(9,10)45-44-85(65,7)8/h21-25,28-41,48-56H,26-27,42-47H2,1-20H3
• InChIKey: QHMOBYUMEPLYIM-UHFFFAOYSA-N
• XLogP: 23.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.68
LogP ≤ 5	23.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The IUPAC name of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene (CID 166497430) is 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene.

What is the SMILES notation for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The canonical SMILES for 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is CC(C)(C)c1ccc(-c2ccc3c(c2)C2(C)CCCCC2(C)N3c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)c2ccccc2C5(C)C)cc1.

What is the InChIKey of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

The InChIKey is QHMOBYUMEPLYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H104BN3/c1-83(2,3)60-35-32-57(33-36-60)59-34-40-77-73(48-59)91(19)42-26-27-43-92(91,20)96(77)63-51-80-82-81(52-63)95(76-41-37-61(84(4,5)6)49-64(76)58-28-22-21-23-29-58)79-56-72-71(89(15,16)66-30-24-25-31-67(66)90(72,17)18)54-75(79)93(82)74-53-69-70(88(13,14)47-46-87(69,11)12)55-78(74)94(80)62-38-39-65-68(50-62)86(9,10)45-44-85(65,7)8/h21-25,28-41,48-56H,26-27,42-47H2,1-20H3.

What are the key properties of 19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene?

19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene has a molecular weight of 1262.68 g/mol, XLogP of 23.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,29,29-octamethyl-22-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-16,22-diaza-1-boraoctacyclo[15.15.1.02,15.04,13.06,11.021,33.023,32.025,30]tritriaconta-2,4(13),6,8,10,14,17,19,21(33),23,25(30),31-dodecaene is sourced from PubChem (CID 166497430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).