N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine

C48H28N2O — CID 147973590

About N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine

N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine (PubChem CID 147973590) has the molecular formula C48H28N2O and a molecular weight of 648.77 g/mol. Its IUPAC name is N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
• PubChem CID: 147973590
• Molecular Formula: C48H28N2O
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.22
• IUPAC Name: N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
• SMILES: c1ccc2c(c1)oc1cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3c3cccc5c6ccccc6n4c53)c12
• InChI: InChI=1S/C48H28N2O/c1-2-14-32-30(12-1)31-13-3-4-15-33(31)39-28-29(26-27-34(32)39)49(43-23-11-25-45-47(43)37-17-6-8-24-44(37)51-45)41-21-10-22-42-46(41)38-19-9-18-36-35-16-5-7-20-40(35)50(42)48(36)38/h1-28H
• InChIKey: IRVKNKKZMHXUNR-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 20.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?

The IUPAC name of N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine (CID 147973590) is N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine.

What is the SMILES notation for N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?

The canonical SMILES for N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine is c1ccc2c(c1)oc1cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3c3cccc5c6ccccc6n4c53)c12.

What is the InChIKey of N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?

The InChIKey is IRVKNKKZMHXUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O/c1-2-14-32-30(12-1)31-13-3-4-15-33(31)39-28-29(26-27-34(32)39)49(43-23-11-25-45-47(43)37-17-6-8-24-44(37)51-45)41-21-10-22-42-46(41)38-19-9-18-36-35-16-5-7-20-40(35)50(42)48(36)38/h1-28H.

What are the key properties of N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine?

N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine has a molecular weight of 648.77 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-1-yl-N-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine is sourced from PubChem (CID 147973590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).