2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline

C48H28N2O — CID 138739045

About 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline

2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline (PubChem CID 138739045) has the molecular formula C48H28N2O and a molecular weight of 648.77 g/mol. Its IUPAC name is 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 138739045
• Molecular Formula: C48H28N2O
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.22
• IUPAC Name: 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9oc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C48H28N2O/c1-2-10-29(11-3-1)42-26-21-30-18-19-31-22-27-43(50-47(31)46(30)49-42)37-25-24-36(33-12-4-5-13-34(33)37)41-28-32-20-23-40-38-15-8-9-17-44(38)51-48(40)45(32)39-16-7-6-14-35(39)41/h1-28H
• InChIKey: IHPVFDCEUPAZNN-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	13.14
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 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline (CID 138739045) is 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cc7ccc8c9ccccc9oc8c7c7ccccc67)c6ccccc56)nc4c3n2)cc1.

What is the InChIKey of 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline?

The InChIKey is IHPVFDCEUPAZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O/c1-2-10-29(11-3-1)42-26-21-30-18-19-31-22-27-43(50-47(31)46(30)49-42)37-25-24-36(33-12-4-5-13-34(33)37)41-28-32-20-23-40-38-15-8-9-17-44(38)51-48(40)45(32)39-16-7-6-14-35(39)41/h1-28H.

What are the key properties of 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline?

2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline has a molecular weight of 648.77 g/mol, XLogP of 13.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)naphthalen-1-yl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 138739045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).