11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine

C79H90BN3 — CID 167394712

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine (PubChem CID 167394712) has the molecular formula C79H90BN3 and a molecular weight of 1092.42 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine
• PubChem CID: 167394712
• Molecular Formula: C79H90BN3
• Molecular Weight: 1092.42 g/mol
• Exact Mass: 1091.72
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6c(c5)-c5ccccc5C6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C79H90BN3/c1-48-39-60-62(76(13,14)38-37-75(60,11)12)45-66(48)83-68-46-63-61(77(15,16)47-78(63,17)18)44-65(68)80-64-36-34-55(81(52-29-25-49(26-30-52)72(2,3)4)53-31-27-50(28-32-53)73(5,6)7)43-67(64)82(69-40-51(74(8,9)10)41-70(83)71(69)80)54-33-35-59-57(42-54)56-23-21-22-24-58(56)79(59,19)20/h21-36,39-46H,37-38,47H2,1-20H3
• InChIKey: RGORHGUDJXKJCW-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.42
LogP ≤ 5	20.05
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-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine (CID 167394712) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc6c(c5)-c5ccccc5C6(C)C)c5cc(C(C)(C)C)cc1c53)C(C)(C)CC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine?

The InChIKey is RGORHGUDJXKJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H90BN3/c1-48-39-60-62(76(13,14)38-37-75(60,11)12)45-66(48)83-68-46-63-61(77(15,16)47-78(63,17)18)44-65(68)80-64-36-34-55(81(52-29-25-49(26-30-52)72(2,3)4)53-31-27-50(28-32-53)73(5,6)7)43-67(64)82(69-40-51(74(8,9)10)41-70(83)71(69)80)54-33-35-59-57(42-54)56-23-21-22-24-58(56)79(59,19)20/h21-36,39-46H,37-38,47H2,1-20H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine has a molecular weight of 1092.42 g/mol, XLogP of 20.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(9,9-dimethylfluoren-3-yl)-18,18,20,20-tetramethyl-14-(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(24),10,12,15,17(21),22-nonaen-5-amine is sourced from PubChem (CID 167394712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).