18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C65H66BN3 — CID 166497514

About 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 166497514) has the molecular formula C65H66BN3 and a molecular weight of 900.08 g/mol. Its IUPAC name is 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 166497514
• Molecular Formula: C65H66BN3
• Molecular Weight: 900.08 g/mol
• Exact Mass: 899.53
• IUPAC Name: 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C65H66BN3/c1-43-37-59-61-60(38-43)69(57-42-53-52(64(8,9)35-36-65(53,10)11)41-51(57)44-21-15-12-16-22-44)58-40-50(67(47-23-17-13-18-24-47)48-25-19-14-20-26-48)32-33-54(58)66(61)55-39-46(63(5,6)7)29-34-56(55)68(59)49-30-27-45(28-31-49)62(2,3)4/h12-34,37-42H,35-36H2,1-11H3
• InChIKey: RMCWDKBHYUBWRP-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.08
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 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 166497514) is 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is Cc1cc2c3c(c1)N(c1cc4c(cc1-c1ccccc1)C(C)(C)CCC4(C)C)c1cc(N(c4ccccc4)c4ccccc4)ccc1B3c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is RMCWDKBHYUBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66BN3/c1-43-37-59-61-60(38-43)69(57-42-53-52(64(8,9)35-36-65(53,10)11)41-51(57)44-21-15-12-16-22-44)58-40-50(67(47-23-17-13-18-24-47)48-25-19-14-20-26-48)32-33-54(58)66(61)55-39-46(63(5,6)7)29-34-56(55)68(59)49-30-27-45(28-31-49)62(2,3)4/h12-34,37-42H,35-36H2,1-11H3.

What are the key properties of 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 900.08 g/mol, XLogP of 16.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-(4-tert-butylphenyl)-11-methyl-N,N-diphenyl-8-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 166497514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).