12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine

C65H72BN3 — CID 167390834

About 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine

12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine (PubChem CID 167390834) has the molecular formula C65H72BN3 and a molecular weight of 906.12 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine
• PubChem CID: 167390834
• Molecular Formula: C65H72BN3
• Molecular Weight: 906.12 g/mol
• Exact Mass: 905.58
• IUPAC Name: 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C65H72BN3/c1-41-33-58-60-59(34-41)69(56-39-50-48(36-43(56)3)62(7,8)29-31-64(50,11)12)55-28-26-47(67(45-21-17-15-18-22-45)46-23-19-16-20-24-46)37-52(55)66(60)53-38-49-51(65(13,14)32-30-63(49,9)10)40-57(53)68(58)54-27-25-44(35-42(54)2)61(4,5)6/h15-28,33-40H,29-32H2,1-14H3
• InChIKey: KAMXCJOZYPFGNG-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.12
LogP ≤ 5	16.16
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 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine?

The IUPAC name of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine (CID 167390834) is 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine.

What is the SMILES notation for 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine?

The canonical SMILES for 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine?

The InChIKey is KAMXCJOZYPFGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H72BN3/c1-41-33-58-60-59(34-41)69(56-39-50-48(36-43(56)3)62(7,8)29-31-64(50,11)12)55-28-26-47(67(45-21-17-15-18-22-45)46-23-19-16-20-24-46)37-52(55)66(60)53-38-49-51(65(13,14)32-30-63(49,9)10)40-57(53)68(58)54-27-25-44(35-42(54)2)61(4,5)6/h15-28,33-40H,29-32H2,1-14H3.

What are the key properties of 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine?

12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine has a molecular weight of 906.12 g/mol, XLogP of 16.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-methylphenyl)-5,5,8,8,15-pentamethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,N-diphenyl-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-22-amine is sourced from PubChem (CID 167390834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).