24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

C58H52BN3 — CID 167344732

About 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine

24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (PubChem CID 167344732) has the molecular formula C58H52BN3 and a molecular weight of 801.89 g/mol. Its IUPAC name is 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

Molecular Properties

• Compound Name: 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• PubChem CID: 167344732
• Molecular Formula: C58H52BN3
• Molecular Weight: 801.89 g/mol
• Exact Mass: 801.43
• IUPAC Name: 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccccc3)c3cccc(-c4cccc5ccccc45)c3)cc1N2c1ccccc1
• InChI: InChI=1S/C58H52BN3/c1-56(2,3)41-36-52-54-53(37-41)62-55-48(57(4)33-14-15-34-58(57,62)5)29-18-30-50(55)59(54)49-32-31-45(38-51(49)61(52)43-24-10-7-11-25-43)60(42-22-8-6-9-23-42)44-26-16-21-40(35-44)47-28-17-20-39-19-12-13-27-46(39)47/h6-13,16-32,35-38H,14-15,33-34H2,1-5H3
• InChIKey: CSPBCQDZCQUISJ-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.89
LogP ≤ 5	13.63
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 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The IUPAC name of 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine (CID 167344732) is 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine.

What is the SMILES notation for 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The canonical SMILES for 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(c3ccccc3)c3cccc(-c4cccc5ccccc45)c3)cc1N2c1ccccc1.

What is the InChIKey of 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

The InChIKey is CSPBCQDZCQUISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52BN3/c1-56(2,3)41-36-52-54-53(37-41)62-55-48(57(4)33-14-15-34-58(57,62)5)29-18-30-50(55)59(54)49-32-31-45(38-51(49)61(52)43-24-10-7-11-25-43)60(42-22-8-6-9-23-42)44-26-16-21-40(35-44)47-28-17-20-39-19-12-13-27-46(39)47/h6-13,16-32,35-38H,14-15,33-34H2,1-5H3.

What are the key properties of 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine?

24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine has a molecular weight of 801.89 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-3,8-dimethyl-N-(3-naphthalen-1-ylphenyl)-N,21-diphenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-amine is sourced from PubChem (CID 167344732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).