19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene

C83H88BN3 — CID 167392207

About 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene

19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene (PubChem CID 167392207) has the molecular formula C83H88BN3 and a molecular weight of 1138.45 g/mol. Its IUPAC name is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene.

Molecular Properties

• Compound Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
• PubChem CID: 167392207
• Molecular Formula: C83H88BN3
• Molecular Weight: 1138.45 g/mol
• Exact Mass: 1137.71
• IUPAC Name: 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccccc7C7(C)CCCCC67C)cc1c42)C(C)(C)c1ccccc1C5(C)C)C(C)(C)c1ccccc1C3(C)C
• InChI: InChI=1S/C83H88BN3/c1-51-43-53(76(2,3)4)37-39-68(51)85-71-49-64-62(78(8,9)57-31-21-23-33-59(57)80(64,12)13)47-66(71)84-67-48-63-65(81(14,15)60-34-24-22-32-58(60)79(63,10)11)50-72(67)86(69-40-38-54(77(5,6)7)44-56(69)52-29-19-18-20-30-52)74-46-55(45-73(85)75(74)84)87-70-36-26-25-35-61(70)82(16)41-27-28-42-83(82,87)17/h18-26,29-40,43-50H,27-28,41-42H2,1-17H3
• InChIKey: RDBCVAFCRKIAMJ-UHFFFAOYSA-N
• XLogP: 20.01
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.45
LogP ≤ 5	20.01
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-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene?

The IUPAC name of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene (CID 167392207) is 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene.

What is the SMILES notation for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene?

The canonical SMILES for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccccc7C7(C)CCCCC67C)cc1c42)C(C)(C)c1ccccc1C5(C)C)C(C)(C)c1ccccc1C3(C)C.

What is the InChIKey of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene?

The InChIKey is RDBCVAFCRKIAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H88BN3/c1-51-43-53(76(2,3)4)37-39-68(51)85-71-49-64-62(78(8,9)57-31-21-23-33-59(57)80(64,12)13)47-66(71)84-67-48-63-65(81(14,15)60-34-24-22-32-58(60)79(63,10)11)50-72(67)86(69-40-38-54(77(5,6)7)44-56(69)52-29-19-18-20-30-52)74-46-55(45-73(85)75(74)84)87-70-36-26-25-35-61(70)82(16)41-27-28-42-83(82,87)17/h18-26,29-40,43-50H,27-28,41-42H2,1-17H3.

What are the key properties of 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene?

19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene has a molecular weight of 1138.45 g/mol, XLogP of 20.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-16-(4-tert-butyl-2-methylphenyl)-22-(4-tert-butyl-2-phenylphenyl)-5,5,12,12,26,26,33,33-octamethyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene is sourced from PubChem (CID 167392207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).