3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile

C56H44BN3 — CID 171739847

About 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile

3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile (PubChem CID 171739847) has the molecular formula C56H44BN3 and a molecular weight of 769.80 g/mol. Its IUPAC name is 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
• PubChem CID: 171739847
• Molecular Formula: C56H44BN3
• Molecular Weight: 769.80 g/mol
• Exact Mass: 769.36
• IUPAC Name: 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3B2c3ccccc3N(c3ccccc3)c3cc(-c5cccc(C#N)c5)c(C)c-4c32)c(C)c1
• InChI: InChI=1S/C56H44BN3/c1-32-22-34(3)52(35(4)23-32)41-20-21-49-45(27-41)46-28-42(53-36(5)24-33(2)25-37(53)6)29-47-54-38(7)44(40-15-13-14-39(26-40)31-58)30-51-55(54)57(60(49)56(46)47)48-18-11-12-19-50(48)59(51)43-16-9-8-10-17-43/h8-30H,1-7H3
• InChIKey: QDDIHUXVWZFSRT-UHFFFAOYSA-N
• XLogP: 13.24
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.80
LogP ≤ 5	13.24
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 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

The IUPAC name of 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile (CID 171739847) is 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile.

What is the SMILES notation for 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

The canonical SMILES for 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)c2cc(-c4c(C)cc(C)cc4C)cc4c2n3B2c3ccccc3N(c3ccccc3)c3cc(-c5cccc(C#N)c5)c(C)c-4c32)c(C)c1.

What is the InChIKey of 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

The InChIKey is QDDIHUXVWZFSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44BN3/c1-32-22-34(3)52(35(4)23-32)41-20-21-49-45(27-41)46-28-42(53-36(5)24-33(2)25-37(53)6)29-47-54-38(7)44(40-15-13-14-39(26-40)31-58)30-51-55(54)57(60(49)56(46)47)48-18-11-12-19-50(48)59(51)43-16-9-8-10-17-43/h8-30H,1-7H3.

What are the key properties of 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile?

3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile has a molecular weight of 769.80 g/mol, XLogP of 13.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile is sourced from PubChem (CID 171739847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).