5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene

C36H25BN6 — CID 156627488

About 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene

5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene (PubChem CID 156627488) has the molecular formula C36H25BN6 and a molecular weight of 552.45 g/mol. Its IUPAC name is 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene.

Molecular Properties

• Compound Name: 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
• PubChem CID: 156627488
• Molecular Formula: C36H25BN6
• Molecular Weight: 552.45 g/mol
• Exact Mass: 552.22
• IUPAC Name: 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene
• SMILES: c1ccc(N2c3cccc4c3B(c3ncn(-c5ccccc5)c32)c2ncn(-c3ccccc3)c2N4c2ccccc2)cc1
• InChI: InChI=1S/C36H25BN6/c1-5-14-26(15-6-1)40-24-38-33-35(40)42(28-18-9-3-10-19-28)30-22-13-23-31-32(30)37(33)34-36(43(31)29-20-11-4-12-21-29)41(25-39-34)27-16-7-2-8-17-27/h1-25H
• InChIKey: XFRHJSURPAWTPW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 42.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.45
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?

The IUPAC name of 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene (CID 156627488) is 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene.

What is the SMILES notation for 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?

The canonical SMILES for 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene is c1ccc(N2c3cccc4c3B(c3ncn(-c5ccccc5)c32)c2ncn(-c3ccccc3)c2N4c2ccccc2)cc1.

What is the InChIKey of 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?

The InChIKey is XFRHJSURPAWTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BN6/c1-5-14-26(15-6-1)40-24-38-33-35(40)42(28-18-9-3-10-19-28)30-22-13-23-31-32(30)37(33)34-36(43(31)29-20-11-4-12-21-29)41(25-39-34)27-16-7-2-8-17-27/h1-25H.

What are the key properties of 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene?

5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene has a molecular weight of 552.45 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,13,15-tetraphenyl-3,5,7,13,15,17-hexaza-1-borapentacyclo[10.6.1.02,6.08,19.014,18]nonadeca-2(6),3,8(19),9,11,14(18),16-heptaene is sourced from PubChem (CID 156627488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).