16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine

C61H42BN3O — CID 174016729

About 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine

16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine (PubChem CID 174016729) has the molecular formula C61H42BN3O and a molecular weight of 843.84 g/mol. Its IUPAC name is 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine.

Molecular Properties

• Compound Name: 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine
• PubChem CID: 174016729
• Molecular Formula: C61H42BN3O
• Molecular Weight: 843.84 g/mol
• Exact Mass: 843.34
• IUPAC Name: 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4c(oc5ccccc54)c31)-c1ccccc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C61H42BN3O/c1-41-37-45(43-21-8-3-9-22-43)33-35-55(41)64-57-36-34-48(63(46-24-10-4-11-25-46)47-26-12-5-13-27-47)39-54(57)62-59-52(40-53-51-30-15-17-32-58(51)66-61(53)60(59)64)50-29-14-16-31-56(50)65(62)49-28-18-23-44(38-49)42-19-6-2-7-20-42/h2-40H,1H3
• InChIKey: KKBRQZOHUSQBPO-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.84
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine?

The IUPAC name of 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine (CID 174016729) is 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine.

What is the SMILES notation for 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine?

The canonical SMILES for 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4c(oc5ccccc54)c31)-c1ccccc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine?

The InChIKey is KKBRQZOHUSQBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42BN3O/c1-41-37-45(43-21-8-3-9-22-43)33-35-55(41)64-57-36-34-48(63(46-24-10-4-11-25-46)47-26-12-5-13-27-47)39-54(57)62-59-52(40-53-51-30-15-17-32-58(51)66-61(53)60(59)64)50-29-14-16-31-56(50)65(62)49-28-18-23-44(38-49)42-19-6-2-7-20-42/h2-40H,1H3.

What are the key properties of 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine?

16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine has a molecular weight of 843.84 g/mol, XLogP of 15.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-methyl-4-phenylphenyl)-N,N-diphenyl-8-(3-phenylphenyl)-19-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.020,25]octacosa-1(28),2,4,6,10(15),11,13,17,20,22,24,26-dodecaen-12-amine is sourced from PubChem (CID 174016729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).