18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene

C31H24BN — CID 155605580

About 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene

18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene (PubChem CID 155605580) has the molecular formula C31H24BN and a molecular weight of 421.35 g/mol. Its IUPAC name is 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene
• PubChem CID: 155605580
• Molecular Formula: C31H24BN
• Molecular Weight: 421.35 g/mol
• Exact Mass: 421.20
• IUPAC Name: 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene
• SMILES: CC1(C)c2ccccc2N2c3ccccc3B(c3ccccc3)c3c2c1cc1ccccc31
• InChI: InChI=1S/C31H24BN/c1-31(2)24-16-8-10-18-27(24)33-28-19-11-9-17-26(28)32(22-13-4-3-5-14-22)29-23-15-7-6-12-21(23)20-25(31)30(29)33/h3-20H,1-2H3
• InChIKey: DUXINWFXZZVZNB-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.35
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene?

The IUPAC name of 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene (CID 155605580) is 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene.

What is the SMILES notation for 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene?

The canonical SMILES for 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene is CC1(C)c2ccccc2N2c3ccccc3B(c3ccccc3)c3c2c1cc1ccccc31.

What is the InChIKey of 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene?

The InChIKey is DUXINWFXZZVZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BN/c1-31(2)24-16-8-10-18-27(24)33-28-19-11-9-17-26(28)32(22-13-4-3-5-14-22)29-23-15-7-6-12-21(23)20-25(31)30(29)33/h3-20H,1-2H3.

What are the key properties of 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene?

18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene has a molecular weight of 421.35 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene is sourced from PubChem (CID 155605580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).