2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C51H31NO — CID 155246294

About 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246294) has the molecular formula C51H31NO and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155246294
• Molecular Formula: C51H31NO
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.24
• IUPAC Name: 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C51H31NO/c1-2-13-34(14-3-1)51-44-31-47-50(42-22-9-11-24-46(42)53-47)48(49(44)41-21-8-10-23-45(41)52-51)33-27-25-32(26-28-33)35-16-12-17-36(29-35)43-30-37-15-4-5-18-38(37)39-19-6-7-20-40(39)43/h1-31H
• InChIKey: HWNNQZZOEKKPCW-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	14.26
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 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246294) is 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)cc4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is HWNNQZZOEKKPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NO/c1-2-13-34(14-3-1)51-44-31-47-50(42-22-9-11-24-46(42)53-47)48(49(44)41-21-8-10-23-45(41)52-51)33-27-25-32(26-28-33)35-16-12-17-36(29-35)43-30-37-15-4-5-18-38(37)39-19-6-7-20-40(39)43/h1-31H.

What are the key properties of 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 673.82 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-phenanthren-9-ylphenyl)phenyl]-14-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).