N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine

C49H32BN3O — CID 164944480

About N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine

N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine (PubChem CID 164944480) has the molecular formula C49H32BN3O and a molecular weight of 689.63 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
• PubChem CID: 164944480
• Molecular Formula: C49H32BN3O
• Molecular Weight: 689.63 g/mol
• Exact Mass: 689.26
• IUPAC Name: N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine
• SMILES: c1ccc(N2c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc3B3c4c5cc(cc4N(c4ccccc4)c4cccc2c43)C5)cc1
• InChI: InChI=1S/C49H32BN3O/c1-4-14-34(15-5-1)51(43-24-12-21-39-38-20-10-11-25-46(38)54-49(39)43)37-26-27-40-44(31-37)52(35-16-6-2-7-17-35)41-22-13-23-42-48(41)50(40)47-33-28-32(29-33)30-45(47)53(42)36-18-8-3-9-19-36/h1-28,30-31H,29H2
• InChIKey: CAXAOSVKOWAMPR-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.63
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine?

The IUPAC name of N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine (CID 164944480) is N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine.

What is the SMILES notation for N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine?

The canonical SMILES for N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine is c1ccc(N2c3cc(N(c4ccccc4)c4cccc5c4oc4ccccc45)ccc3B3c4c5cc(cc4N(c4ccccc4)c4cccc2c43)C5)cc1.

What is the InChIKey of N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine?

The InChIKey is CAXAOSVKOWAMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32BN3O/c1-4-14-34(15-5-1)51(43-24-12-21-39-38-20-10-11-25-46(38)54-49(39)43)37-26-27-40-44(31-37)52(35-16-6-2-7-17-35)41-22-13-23-42-48(41)50(40)47-33-28-32(29-33)30-45(47)53(42)36-18-8-3-9-19-36/h1-28,30-31H,29H2.

What are the key properties of N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine?

N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine has a molecular weight of 689.63 g/mol, XLogP of 11.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-4-yl-N,8,14-triphenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-17-amine is sourced from PubChem (CID 164944480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).