8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C44H28BN3 — CID 140849004

About 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 140849004) has the molecular formula C44H28BN3 and a molecular weight of 609.54 g/mol. Its IUPAC name is 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 140849004
• Molecular Formula: C44H28BN3
• Molecular Weight: 609.54 g/mol
• Exact Mass: 609.24
• IUPAC Name: 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc(N2c3cccc4c3B3c5c2cccc5N(c2cccc5ccccc25)c2cccc(c23)N4c2cccc3ccccc23)cc1
• InChI: InChI=1S/C44H28BN3/c1-2-17-31(18-3-1)46-36-23-10-25-38-42(36)45-43-37(46)24-11-26-39(43)48(35-22-9-16-30-14-5-7-20-33(30)35)41-28-12-27-40(44(41)45)47(38)34-21-8-15-29-13-4-6-19-32(29)34/h1-28H
• InChIKey: GPFVQMBCJLKSOX-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.54
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 140849004) is 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(N2c3cccc4c3B3c5c2cccc5N(c2cccc5ccccc25)c2cccc(c23)N4c2cccc3ccccc23)cc1.

What is the InChIKey of 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is GPFVQMBCJLKSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN3/c1-2-17-31(18-3-1)46-36-23-10-25-38-42(36)45-43-37(46)24-11-26-39(43)48(35-22-9-16-30-14-5-7-20-33(30)35)41-28-12-27-40(44(41)45)47(38)34-21-8-15-29-13-4-6-19-32(29)34/h1-28H.

What are the key properties of 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 609.54 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 140849004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).