11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene

C40H31BN2 — CID 163865909

About 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene

11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene (PubChem CID 163865909) has the molecular formula C40H31BN2 and a molecular weight of 550.51 g/mol. Its IUPAC name is 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene.

Molecular Properties

• Compound Name: 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene
• PubChem CID: 163865909
• Molecular Formula: C40H31BN2
• Molecular Weight: 550.51 g/mol
• Exact Mass: 550.26
• IUPAC Name: 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)c3c1N2CCC3
• InChI: InChI=1S/C40H31BN2/c1-27-24-37-39-38(25-27)43(31-16-9-4-10-17-31)36-26-30(28-12-5-2-6-13-28)19-21-34(36)41(39)35-22-20-32(29-14-7-3-8-15-29)33-18-11-23-42(37)40(33)35/h2-10,12-17,19-22,24-26H,11,18,23H2,1H3
• InChIKey: YBCZFAWGOHWAEP-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.51
LogP ≤ 5	8.03
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 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

The IUPAC name of 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene (CID 163865909) is 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene.

What is the SMILES notation for 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

The canonical SMILES for 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc(-c4ccccc4)ccc1B3c1ccc(-c3ccccc3)c3c1N2CCC3.

What is the InChIKey of 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

The InChIKey is YBCZFAWGOHWAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BN2/c1-27-24-37-39-38(25-27)43(31-16-9-4-10-17-31)36-26-30(28-12-5-2-6-13-28)19-21-34(36)41(39)35-22-20-32(29-14-7-3-8-15-29)33-18-11-23-42(37)40(33)35/h2-10,12-17,19-22,24-26H,11,18,23H2,1H3.

What are the key properties of 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene?

11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene has a molecular weight of 550.51 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-5,8,19-triphenyl-8,14-diaza-1-borahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2(7),3,5,9,11,13(23),18,20,22(24)-nonaene is sourced from PubChem (CID 163865909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).