15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

C33H23BN2 — CID 155654607

About 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene

15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 155654607) has the molecular formula C33H23BN2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

• Compound Name: 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
• PubChem CID: 155654607
• Molecular Formula: C33H23BN2
• Molecular Weight: 458.37 g/mol
• Exact Mass: 458.20
• IUPAC Name: 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
• SMILES: Cc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C33H23BN2/c1-22-31(23-12-4-2-5-13-23)25-16-10-18-27-33(25)35(22)29-20-11-21-30-32(29)34(27)26-17-8-9-19-28(26)36(30)24-14-6-3-7-15-24/h2-21H,1H3
• InChIKey: UYXZWVCHBJNUQI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	6.22
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 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

The IUPAC name of 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene (CID 155654607) is 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene.

What is the SMILES notation for 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

The canonical SMILES for 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is Cc1c(-c2ccccc2)c2cccc3c2n1-c1cccc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

The InChIKey is UYXZWVCHBJNUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BN2/c1-22-31(23-12-4-2-5-13-23)25-16-10-18-27-33(25)35(22)29-20-11-21-30-32(29)34(27)26-17-8-9-19-28(26)36(30)24-14-6-3-7-15-24/h2-21H,1H3.

What are the key properties of 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene?

15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 458.37 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 155654607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).