N-dibenzofuran-2-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 164944549

About N-dibenzofuran-2-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-2-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 164944549) has the molecular formula C49H32BN3O and a molecular weight of 689.63 g/mol. Its IUPAC name is N-dibenzofuran-2-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-2-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: 164944549
• Molecular Formula: C49H32BN3O
• Molecular Weight: 689.63 g/mol
• Exact Mass: 689.26
• IUPAC Name: N-dibenzofuran-2-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(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2c3cc(cc2N4c2ccccc2)C3)c2ccc3oc4ccccc4c3c2)cc1
• InChI: InChI=1S/C49H32BN3O/c1-4-13-34(14-5-1)51(37-24-26-47-40(30-37)39-19-10-11-22-46(39)54-47)38-23-25-41-44(31-38)52(35-15-6-2-7-16-35)42-20-12-21-43-49(42)50(41)48-33-27-32(28-33)29-45(48)53(43)36-17-8-3-9-18-36/h1-27,29-31H,28H2
• InChIKey: TVCHCHKGEURZIM-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-2-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-2-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 164944549) is N-dibenzofuran-2-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-2-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-2-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(N(c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2c3cc(cc2N4c2ccccc2)C3)c2ccc3oc4ccccc4c3c2)cc1.

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

What are the key properties of N-dibenzofuran-2-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-2-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-2-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 164944549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).