14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C34H26BNO — CID 171728324

About 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 171728324) has the molecular formula C34H26BNO and a molecular weight of 475.40 g/mol. Its IUPAC name is 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 171728324
• Molecular Formula: C34H26BNO
• Molecular Weight: 475.40 g/mol
• Exact Mass: 475.21
• IUPAC Name: 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2ccc3c(c2N2c4ccccc4B4c5ccccc5Oc5cccc2c54)CCCC3)cc1
• InChI: InChI=1S/C34H26BNO/c1-2-11-23(12-3-1)26-22-21-24-13-4-5-14-25(24)34(26)36-29-17-8-6-15-27(29)35-28-16-7-9-19-31(28)37-32-20-10-18-30(36)33(32)35/h1-3,6-12,15-22H,4-5,13-14H2
• InChIKey: QWRRXCMXDULVPC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	6.64
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 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 171728324) is 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccc3c(c2N2c4ccccc4B4c5ccccc5Oc5cccc2c54)CCCC3)cc1.

What is the InChIKey of 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is QWRRXCMXDULVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26BNO/c1-2-11-23(12-3-1)26-22-21-24-13-4-5-14-25(24)34(26)36-29-17-8-6-15-27(29)35-28-16-7-9-19-31(28)37-32-20-10-18-30(36)33(32)35/h1-3,6-12,15-22H,4-5,13-14H2.

What are the key properties of 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 475.40 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 171728324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).