4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C39H31BN2 — CID 156625025

About 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 156625025) has the molecular formula C39H31BN2 and a molecular weight of 538.50 g/mol. Its IUPAC name is 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 156625025
• Molecular Formula: C39H31BN2
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C39H31BN2/c1-27(2)30-25-37-39-38(26-30)42(32-18-10-5-11-19-32)36-23-22-29(28-14-6-3-7-15-28)24-34(36)40(39)33-20-12-13-21-35(33)41(37)31-16-8-4-9-17-31/h3-27H,1-2H3
• InChIKey: XTEOFOLRVRAYBJ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	8.56
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 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156625025) is 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)c1cc2c3c(c1)N(c1ccccc1)c1ccc(-c4ccccc4)cc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is XTEOFOLRVRAYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31BN2/c1-27(2)30-25-37-39-38(26-30)42(32-18-10-5-11-19-32)36-23-22-29(28-14-6-3-7-15-28)24-34(36)40(39)33-20-12-13-21-35(33)41(37)31-16-8-4-9-17-31/h3-27H,1-2H3.

What are the key properties of 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 538.50 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8,14-triphenyl-11-propan-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156625025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).