N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine

C64H56BN3 — CID 167344709

About N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine

N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine (PubChem CID 167344709) has the molecular formula C64H56BN3 and a molecular weight of 877.98 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine
• PubChem CID: 167344709
• Molecular Formula: C64H56BN3
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.46
• IUPAC Name: N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine
• SMILES: CC(C)(C)c1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2cc(-c3ccccc3)cc3c2N4C2(C)CCCCC32C)cc1
• InChI: InChI=1S/C64H56BN3/c1-62(2,3)47-31-33-49(34-32-47)66(50-26-16-23-45(39-50)53-28-17-22-44-21-12-13-27-52(44)53)51-35-36-55-59(42-51)67(48-24-10-7-11-25-48)57-29-18-30-58-60(57)65(55)56-41-46(43-19-8-6-9-20-43)40-54-61(56)68(58)64(5)38-15-14-37-63(54,64)4/h6-13,16-36,39-42H,14-15,37-38H2,1-5H3
• InChIKey: WFMYOAIEAVMXIJ-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	15.30
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 N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine?

The IUPAC name of N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine (CID 167344709) is N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine is CC(C)(C)c1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2cc(-c3ccccc3)cc3c2N4C2(C)CCCCC32C)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine?

The InChIKey is WFMYOAIEAVMXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56BN3/c1-62(2,3)47-31-33-49(34-32-47)66(50-26-16-23-45(39-50)53-28-17-22-44-21-12-13-27-52(44)53)51-35-36-55-59(42-51)67(48-24-10-7-11-25-48)57-29-18-30-58-60(57)65(55)56-41-46(43-19-8-6-9-20-43)40-54-61(56)68(58)64(5)38-15-14-37-63(54,64)4/h6-13,16-36,39-42H,14-15,37-38H2,1-5H3.

What are the key properties of N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine?

N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine has a molecular weight of 877.98 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-11,21-diphenyl-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-18-amine is sourced from PubChem (CID 167344709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).