6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine

C56H36N2O — CID 90262487

About 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine

6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine (PubChem CID 90262487) has the molecular formula C56H36N2O and a molecular weight of 752.92 g/mol. Its IUPAC name is 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine.

Molecular Properties

• Compound Name: 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine
• PubChem CID: 90262487
• Molecular Formula: C56H36N2O
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.28
• IUPAC Name: 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine
• SMILES: c1ccc(N(c2cc3ccccc3c3ccccc23)c2c3ccccc3c(N(c3ccccc3)c3cc4ccccc4c4ccccc34)c3c2oc2ccccc23)cc1
• InChI: InChI=1S/C56H36N2O/c1-3-21-39(22-4-1)57(50-35-37-19-7-9-25-41(37)43-27-11-13-29-45(43)50)54-47-31-15-16-32-48(47)55(56-53(54)49-33-17-18-34-52(49)59-56)58(40-23-5-2-6-24-40)51-36-38-20-8-10-26-42(38)44-28-12-14-30-46(44)51/h1-36H
• InChIKey: ZYLBCBDPDLZNCE-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine?

The IUPAC name of 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine (CID 90262487) is 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine.

What is the SMILES notation for 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine?

The canonical SMILES for 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine is c1ccc(N(c2cc3ccccc3c3ccccc23)c2c3ccccc3c(N(c3ccccc3)c3cc4ccccc4c4ccccc34)c3c2oc2ccccc23)cc1.

What is the InChIKey of 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine?

The InChIKey is ZYLBCBDPDLZNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O/c1-3-21-39(22-4-1)57(50-35-37-19-7-9-25-41(37)43-27-11-13-29-45(43)50)54-47-31-15-16-32-48(47)55(56-53(54)49-33-17-18-34-52(49)59-56)58(40-23-5-2-6-24-40)51-36-38-20-8-10-26-42(38)44-28-12-14-30-46(44)51/h1-36H.

What are the key properties of 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine?

6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine has a molecular weight of 752.92 g/mol, XLogP of 16.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,11-N-di(phenanthren-9-yl)-6-N,11-N-diphenylnaphtho[3,2-b][1]benzofuran-6,11-diamine is sourced from PubChem (CID 90262487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).