5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C84H98BN3 — CID 167392377

About 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 167392377) has the molecular formula C84H98BN3 and a molecular weight of 1160.54 g/mol. Its IUPAC name is 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• PubChem CID: 167392377
• Molecular Formula: C84H98BN3
• Molecular Weight: 1160.54 g/mol
• Exact Mass: 1159.79
• IUPAC Name: 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C84H98BN3/c1-52-42-61-63(80(13,14)41-40-79(61,11)12)49-70(52)87-71-45-58(78(8,9)10)33-35-66(71)85-67-48-62-64(82(17,18)51-81(62,15)16)50-72(67)86(68-37-34-57(77(5,6)7)44-60(68)54-26-22-21-23-27-54)73-46-59(47-74(87)75(73)85)88-69-36-30-55(53-28-31-56(32-29-53)76(2,3)4)43-65(69)83(19)38-24-25-39-84(83,88)20/h21-23,26-37,42-50H,24-25,38-41,51H2,1-20H3
• InChIKey: PSDPYDXZRXDTPR-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.54
LogP ≤ 5	21.35
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 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 167392377) is 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(N6c7ccc(-c8ccc(C(C)(C)C)cc8)cc7C7(C)CCCCC67C)cc1c43)C(C)(C)CC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is PSDPYDXZRXDTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H98BN3/c1-52-42-61-63(80(13,14)41-40-79(61,11)12)49-70(52)87-71-45-58(78(8,9)10)33-35-66(71)85-67-48-62-64(82(17,18)51-81(62,15)16)50-72(67)86(68-37-34-57(77(5,6)7)44-60(68)54-26-22-21-23-27-54)73-46-59(47-74(87)75(73)85)88-69-36-30-55(53-28-31-56(32-29-53)76(2,3)4)43-65(69)83(19)38-24-25-39-84(83,88)20/h21-23,26-37,42-50H,24-25,38-41,51H2,1-20H3.

What are the key properties of 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 1160.54 g/mol, XLogP of 21.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-11-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-14-(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 167392377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).