25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine

C64H48BN3 — CID 174127953

About 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine

25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine (PubChem CID 174127953) has the molecular formula C64H48BN3 and a molecular weight of 869.92 g/mol. Its IUPAC name is 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine.

Molecular Properties

• Compound Name: 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine
• PubChem CID: 174127953
• Molecular Formula: C64H48BN3
• Molecular Weight: 869.92 g/mol
• Exact Mass: 869.39
• IUPAC Name: 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4c(c31)-c1ccccc1C4(C)C)-c1ccccc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C64H48BN3/c1-43-39-47(45-23-10-5-11-24-45)35-37-58(43)67-60-38-36-50(66(48-26-12-6-13-27-48)49-28-14-7-15-29-49)41-57(60)65-62-54(42-56-61(63(62)67)53-32-16-18-33-55(53)64(56,2)3)52-31-17-19-34-59(52)68(65)51-30-20-25-46(40-51)44-21-8-4-9-22-44/h4-42H,1-3H3
• InChIKey: GUVCGUSVADUDEZ-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.92
LogP ≤ 5	15.81
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 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine?

The IUPAC name of 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine (CID 174127953) is 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine.

What is the SMILES notation for 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine?

The canonical SMILES for 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4c(c31)-c1ccccc1C4(C)C)-c1ccccc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine?

The InChIKey is GUVCGUSVADUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48BN3/c1-43-39-47(45-23-10-5-11-24-45)35-37-58(43)67-60-38-36-50(66(48-26-12-6-13-27-48)49-28-14-7-15-29-49)41-57(60)65-62-54(42-56-61(63(62)67)53-32-16-18-33-55(53)64(56,2)3)52-31-17-19-34-59(52)68(65)51-30-20-25-46(40-51)44-21-8-4-9-22-44/h4-42H,1-3H3.

What are the key properties of 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine?

25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine has a molecular weight of 869.92 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-dimethyl-16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2,4,6,10(15),11,13,17(28),18(26),19,21,23-dodecaen-12-amine is sourced from PubChem (CID 174127953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).