11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

C35H20N2 — CID 166007889

About 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (PubChem CID 166007889) has the molecular formula C35H20N2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
• PubChem CID: 166007889
• Molecular Formula: C35H20N2
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.16
• IUPAC Name: 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
• SMILES: c1cc2c3c(c1)ccc1c3c3c-2cccc3n1-c1ccc2c(ccc3cc(-c4ccncc4)ccc32)c1
• InChI: InChI=1S/C35H20N2/c1-3-22-10-14-32-35-33(22)29(4-1)30-5-2-6-31(34(30)35)37(32)26-11-13-28-25(20-26)8-7-24-19-23(9-12-27(24)28)21-15-17-36-18-16-21/h1-20H
• InChIKey: DGNAUVOUCAXHMH-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The IUPAC name of 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (CID 166007889) is 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

What is the SMILES notation for 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The canonical SMILES for 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is c1cc2c3c(c1)ccc1c3c3c-2cccc3n1-c1ccc2c(ccc3cc(-c4ccncc4)ccc32)c1.

What is the InChIKey of 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The InChIKey is DGNAUVOUCAXHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2/c1-3-22-10-14-32-35-33(22)29(4-1)30-5-2-6-31(34(30)35)37(32)26-11-13-28-25(20-26)8-7-24-19-23(9-12-27(24)28)21-15-17-36-18-16-21/h1-20H.

What are the key properties of 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene has a molecular weight of 468.56 g/mol, XLogP of 9.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(7-pyridin-4-ylphenanthren-2-yl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is sourced from PubChem (CID 166007889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).