11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene

C83H96BN3 — CID 167395109

About 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene

11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene (PubChem CID 167395109) has the molecular formula C83H96BN3 and a molecular weight of 1146.51 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene
• PubChem CID: 167395109
• Molecular Formula: C83H96BN3
• Molecular Weight: 1146.51 g/mol
• Exact Mass: 1145.77
• IUPAC Name: 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c42)C(C)(C)CC5(C)C)C(C)(C)CC3(C)C
• InChI: InChI=1S/C83H96BN3/c1-51-40-56(76(5,6)7)33-36-67(51)85-70-47-62-60(78(11,12)49-80(62,15)16)45-65(70)84-66-46-61-63(81(17,18)50-79(61,13)14)48-71(66)86(68-37-34-57(77(8,9)10)42-59(68)53-26-22-21-23-27-53)73-44-58(43-72(85)74(73)84)87-69-35-30-54(52-28-31-55(32-29-52)75(2,3)4)41-64(69)82(19)38-24-25-39-83(82,87)20/h21-23,26-37,40-48H,24-25,38-39,49-50H2,1-20H3
• InChIKey: BBKKJQPQYGZIMP-UHFFFAOYSA-N
• XLogP: 20.96
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.51
LogP ≤ 5	20.96
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 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene?

The IUPAC name of 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene (CID 167395109) is 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene.

What is the SMILES notation for 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene?

The canonical SMILES for 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c42)C(C)(C)CC5(C)C)C(C)(C)CC3(C)C.

What is the InChIKey of 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene?

The InChIKey is BBKKJQPQYGZIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H96BN3/c1-51-40-56(76(5,6)7)33-36-67(51)85-70-47-62-60(78(11,12)49-80(62,15)16)45-65(70)84-66-46-61-63(81(17,18)50-79(61,13)14)48-71(66)86(68-37-34-57(77(8,9)10)42-59(68)53-26-22-21-23-27-53)73-44-58(43-72(85)74(73)84)87-69-35-30-54(52-28-31-55(32-29-52)75(2,3)4)41-64(69)82(19)38-24-25-39-83(82,87)20/h21-23,26-37,40-48H,24-25,38-39,49-50H2,1-20H3.

What are the key properties of 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene?

11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene has a molecular weight of 1146.51 g/mol, XLogP of 20.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-methylphenyl)-14-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-17-(4-tert-butyl-2-phenylphenyl)-5,5,7,7,21,21,23,23-octamethyl-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12(27),13,15,18,20(24),25-nonaene is sourced from PubChem (CID 167395109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).