18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

C60H62BN3 — CID 166014322

About 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (PubChem CID 166014322) has the molecular formula C60H62BN3 and a molecular weight of 835.99 g/mol. Its IUPAC name is 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• PubChem CID: 166014322
• Molecular Formula: C60H62BN3
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.50
• IUPAC Name: 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(-c6ccccc6)cc5C5(C)CCCCC25C)B4c2ccc(C(C)(C)C)cc2N3c2cccc(C(C)(C)C)c2)c1
• InChI: InChI=1S/C60H62BN3/c1-39-19-16-24-45(31-39)62(46-25-17-20-40(2)32-46)48-37-53-55-54(38-48)64-56-49(59(9)29-14-15-30-60(59,64)10)33-42(41-21-12-11-13-22-41)34-51(56)61(55)50-28-27-44(58(6,7)8)36-52(50)63(53)47-26-18-23-43(35-47)57(3,4)5/h11-13,16-28,31-38H,14-15,29-30H2,1-10H3
• InChIKey: VTTMXHGZDADJPF-UHFFFAOYSA-N
• XLogP: 14.39
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	14.39
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-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The IUPAC name of 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (CID 166014322) is 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

What is the SMILES notation for 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The canonical SMILES for 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is Cc1cccc(N(c2cccc(C)c2)c2cc3c4c(c2)N2c5c(cc(-c6ccccc6)cc5C5(C)CCCCC25C)B4c2ccc(C(C)(C)C)cc2N3c2cccc(C(C)(C)C)c2)c1.

What is the InChIKey of 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The InChIKey is VTTMXHGZDADJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62BN3/c1-39-19-16-24-45(31-39)62(46-25-17-20-40(2)32-46)48-37-53-55-54(38-48)64-56-49(59(9)29-14-15-30-60(59,64)10)33-42(41-21-12-11-13-22-41)34-51(56)61(55)50-28-27-44(58(6,7)8)36-52(50)63(53)47-26-18-23-43(35-47)57(3,4)5/h11-13,16-28,31-38H,14-15,29-30H2,1-10H3.

What are the key properties of 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine has a molecular weight of 835.99 g/mol, XLogP of 14.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-21-(3-tert-butylphenyl)-3,8-dimethyl-N,N-bis(3-methylphenyl)-11-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is sourced from PubChem (CID 166014322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).