20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene

C42H29BN2 — CID 159625728

About 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene

20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene (PubChem CID 159625728) has the molecular formula C42H29BN2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene.

Molecular Properties

• Compound Name: 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene
• PubChem CID: 159625728
• Molecular Formula: C42H29BN2
• Molecular Weight: 572.52 g/mol
• Exact Mass: 572.24
• IUPAC Name: 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4c(cccc42)-c2c4c3cccc4cc3c2c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C42H29BN2/c1-26-18-21-30(22-19-26)45-36-23-20-27(2)24-34(36)43-33-15-8-10-28-25-38-40(41(39(28)33)32-14-9-17-37(45)42(32)43)31-13-6-7-16-35(31)44(38)29-11-4-3-5-12-29/h3-25H,1-2H3
• InChIKey: MOLRBSHRCZTVLW-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.52
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?

The IUPAC name of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene (CID 159625728) is 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene.

What is the SMILES notation for 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?

The canonical SMILES for 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene is Cc1ccc(N2c3ccc(C)cc3B3c4c(cccc42)-c2c4c3cccc4cc3c2c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?

The InChIKey is MOLRBSHRCZTVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2/c1-26-18-21-30(22-19-26)45-36-23-20-27(2)24-34(36)43-33-15-8-10-28-25-38-40(41(39(28)33)32-14-9-17-37(45)42(32)43)31-13-6-7-16-35(31)44(38)29-11-4-3-5-12-29/h3-25H,1-2H3.

What are the key properties of 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene?

20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene has a molecular weight of 572.52 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-methyl-24-(4-methylphenyl)-9-phenyl-9,24-diaza-17-boraoctacyclo[14.13.1.117,25.02,10.03,8.012,30.018,23.029,31]hentriaconta-1,3,5,7,10,12,14,16(30),18(23),19,21,25,27,29(31)-tetradecaene is sourced from PubChem (CID 159625728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).