3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene

C37H28BNO — CID 169041439

About 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene

3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene (PubChem CID 169041439) has the molecular formula C37H28BNO and a molecular weight of 513.45 g/mol. Its IUPAC name is 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
• PubChem CID: 169041439
• Molecular Formula: C37H28BNO
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
• SMILES: CC1(C)C2=C(Oc3cccc4c3B2c2ccccc2N4c2ccccc2)C(c2ccccc2)=C1c1ccccc1
• InChI: InChI=1S/C37H28BNO/c1-37(2)33(26-17-8-4-9-18-26)32(25-15-6-3-7-16-25)35-36(37)38-28-21-12-13-22-29(28)39(27-19-10-5-11-20-27)30-23-14-24-31(40-35)34(30)38/h3-24H,1-2H3
• InChIKey: HZVDRDJNEXQJPW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

The IUPAC name of 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene (CID 169041439) is 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene.

What is the SMILES notation for 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

The canonical SMILES for 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene is CC1(C)C2=C(Oc3cccc4c3B2c2ccccc2N4c2ccccc2)C(c2ccccc2)=C1c1ccccc1.

What is the InChIKey of 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

The InChIKey is HZVDRDJNEXQJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BNO/c1-37(2)33(26-17-8-4-9-18-26)32(25-15-6-3-7-16-25)35-36(37)38-28-21-12-13-22-29(28)39(27-19-10-5-11-20-27)30-23-14-24-31(40-35)34(30)38/h3-24H,1-2H3.

What are the key properties of 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene?

3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene has a molecular weight of 513.45 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene is sourced from PubChem (CID 169041439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).