8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine

C65H46BN3 — CID 174126016

About 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine

8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine (PubChem CID 174126016) has the molecular formula C65H46BN3 and a molecular weight of 879.92 g/mol. Its IUPAC name is 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine.

Molecular Properties

• Compound Name: 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine
• PubChem CID: 174126016
• Molecular Formula: C65H46BN3
• Molecular Weight: 879.92 g/mol
• Exact Mass: 879.38
• IUPAC Name: 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4ccccc4c31)-c1cc(-c3ccccc3)ccc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C65H46BN3/c1-45-40-50(47-22-9-3-10-23-47)34-37-61(45)68-63-39-36-55(67(53-28-13-5-14-29-53)54-30-15-6-16-31-54)44-60(63)66-64-59(43-52-26-17-18-33-57(52)65(64)68)58-42-51(48-24-11-4-12-25-48)35-38-62(58)69(66)56-32-19-27-49(41-56)46-20-7-2-8-21-46/h2-44H,1H3
• InChIKey: VSNJMSZWVPHBIA-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.92
LogP ≤ 5	16.33
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 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine?

The IUPAC name of 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine (CID 174126016) is 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine.

What is the SMILES notation for 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine?

The canonical SMILES for 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4ccccc4c31)-c1cc(-c3ccccc3)ccc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine?

The InChIKey is VSNJMSZWVPHBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46BN3/c1-45-40-50(47-22-9-3-10-23-47)34-37-61(45)68-63-39-36-55(67(53-28-13-5-14-29-53)54-30-15-6-16-31-54)44-60(63)66-64-59(43-52-26-17-18-33-57(52)65(64)68)58-42-51(48-24-11-4-12-25-48)35-38-62(58)69(66)56-32-19-27-49(41-56)46-20-7-2-8-21-46/h2-44H,1H3.

What are the key properties of 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine?

8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine has a molecular weight of 879.92 g/mol, XLogP of 16.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-methyl-4-phenylphenyl)-N,N,20-triphenyl-24-(3-phenylphenyl)-8,24-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.018,23]pentacosa-2(7),3,5,9(25),10,12,14,16,18(23),19,21-undecaen-4-amine is sourced from PubChem (CID 174126016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).