N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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

C55H50BN3 — CID 174083862

About N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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

N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 174083862) has the molecular formula C55H50BN3 and a molecular weight of 763.84 g/mol. Its IUPAC name is N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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: N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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: 174083862
• Molecular Formula: C55H50BN3
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.41
• IUPAC Name: N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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: Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(C3=CCCCC3)c3ccccc3-c3cccc4ccccc34)cc1N2c1ccccc1
• InChI: InChI=1S/C55H50BN3/c1-37-34-50-52-51(35-37)59-53-45(54(2)32-14-15-33-55(54,59)3)27-17-28-47(53)56(52)46-31-30-41(36-49(46)58(50)40-22-8-5-9-23-40)57(39-20-6-4-7-21-39)48-29-13-12-25-44(48)43-26-16-19-38-18-10-11-24-42(38)43/h5,8-13,16-20,22-31,34-36H,4,6-7,14-15,21,32-33H2,1-3H3
• InChIKey: VKORSAZBFGWZEP-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	12.77
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-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 174083862) is N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 Cc1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3c1ccc(N(C3=CCCCC3)c3ccccc3-c3cccc4ccccc34)cc1N2c1ccccc1.

What is the InChIKey of N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 VKORSAZBFGWZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H50BN3/c1-37-34-50-52-51(35-37)59-53-45(54(2)32-14-15-33-55(54,59)3)27-17-28-47(53)56(52)46-31-30-41(36-49(46)58(50)40-22-8-5-9-23-40)57(39-20-6-4-7-21-39)48-29-13-12-25-44(48)43-26-16-19-38-18-10-11-24-42(38)43/h5,8-13,16-20,22-31,34-36H,4,6-7,14-15,21,32-33H2,1-3H3.

What are the key properties of N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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?

N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 763.84 g/mol, XLogP of 12.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexen-1-yl)-3,8,24-trimethyl-N-(2-naphthalen-1-ylphenyl)-21-phenyl-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 174083862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).