4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C41H24N2 — CID 122469724

About 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 122469724) has the molecular formula C41H24N2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 122469724
• Molecular Formula: C41H24N2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.19
• IUPAC Name: 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1cc(-c2ccc3c4cccc5c6ccccc6n(c3c2)c54)cc(-c2ccc3c4ccccc4c4ccccc4c3n2)c1
• InChI: InChI=1S/C41H24N2/c1-2-13-30-28(11-1)29-12-3-4-15-33(29)40-34(30)21-22-37(42-40)27-10-7-9-25(23-27)26-19-20-32-36-17-8-16-35-31-14-5-6-18-38(31)43(41(35)36)39(32)24-26/h1-24H
• InChIKey: ZOYURDJQDWUTEQ-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	11.03
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 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 122469724) is 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1cc(-c2ccc3c4cccc5c6ccccc6n(c3c2)c54)cc(-c2ccc3c4ccccc4c4ccccc4c3n2)c1.

What is the InChIKey of 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is ZOYURDJQDWUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2/c1-2-13-30-28(11-1)29-12-3-4-15-33(29)40-34(30)21-22-37(42-40)27-10-7-9-25(23-27)26-19-20-32-36-17-8-16-35-31-14-5-6-18-38(31)43(41(35)36)39(32)24-26/h1-24H.

What are the key properties of 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 544.66 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenanthro[9,10-b]pyridin-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 122469724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).