12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C52H31N3 — CID 146214121

About 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 146214121) has the molecular formula C52H31N3 and a molecular weight of 697.84 g/mol. Its IUPAC name is 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 146214121
• Molecular Formula: C52H31N3
• Molecular Weight: 697.84 g/mol
• Exact Mass: 697.25
• IUPAC Name: 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc2c(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)c(-c3nc4ccccc4nc3-c3cc4ccccc4c4ccccc34)ccc2c1
• InChI: InChI=1S/C52H31N3/c1-5-19-37-32(13-1)27-29-42-41-23-11-16-34-17-12-26-47(48(34)41)55(51(37)42)52-38-20-6-2-14-33(38)28-30-43(52)49-50(54-46-25-10-9-24-45(46)53-49)44-31-35-15-3-4-18-36(35)39-21-7-8-22-40(39)44/h1-31H
• InChIKey: DFKPAANOWRCAQT-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.84
LogP ≤ 5	14.18
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 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 146214121) is 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc2c(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)c(-c3nc4ccccc4nc3-c3cc4ccccc4c4ccccc34)ccc2c1.

What is the InChIKey of 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is DFKPAANOWRCAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3/c1-5-19-37-32(13-1)27-29-42-41-23-11-16-34-17-12-26-47(48(34)41)55(51(37)42)52-38-20-6-2-14-33(38)28-30-43(52)49-50(54-46-25-10-9-24-45(46)53-49)44-31-35-15-3-4-18-36(35)39-21-7-8-22-40(39)44/h1-31H.

What are the key properties of 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 697.84 g/mol, XLogP of 14.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 146214121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).