18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

C75H84BN3 — CID 166497424

About 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine

18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (PubChem CID 166497424) has the molecular formula C75H84BN3 and a molecular weight of 1038.33 g/mol. Its IUPAC name is 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• PubChem CID: 166497424
• Molecular Formula: C75H84BN3
• Molecular Weight: 1038.33 g/mol
• Exact Mass: 1037.68
• IUPAC Name: 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4C)c4ccccc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C75H84BN3/c1-47-40-67-69-68(41-47)79(64-35-30-52(71(7,8)9)42-55(64)50-26-28-51(29-27-50)70(4,5)6)65-44-54(77(62-24-20-18-22-48(62)2)63-25-21-19-23-49(63)3)32-34-60(65)76(69)61-45-58-59(75(16,17)39-38-74(58,14)15)46-66(61)78(67)53-31-33-56-57(43-53)73(12,13)37-36-72(56,10)11/h18-35,40-46H,36-39H2,1-17H3
• InChIKey: YCHUBBZQEQBDEL-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.33
LogP ≤ 5	19.12
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 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The IUPAC name of 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine (CID 166497424) is 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The canonical SMILES for 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1cc(N(c4ccccc4C)c4ccccc4C)ccc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

The InChIKey is YCHUBBZQEQBDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H84BN3/c1-47-40-67-69-68(41-47)79(64-35-30-52(71(7,8)9)42-55(64)50-26-28-51(29-27-50)70(4,5)6)65-44-54(77(62-24-20-18-22-48(62)2)63-25-21-19-23-49(63)3)32-34-60(65)76(69)61-45-58-59(75(16,17)39-38-74(58,14)15)46-66(61)78(67)53-31-33-56-57(43-53)73(12,13)37-36-72(56,10)11/h18-35,40-46H,36-39H2,1-17H3.

What are the key properties of 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine?

18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine has a molecular weight of 1038.33 g/mol, XLogP of 19.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-5,5,8,8,15-pentamethyl-N,N-bis(2-methylphenyl)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 166497424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).