11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C43H25N3O — CID 147846256

About 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 147846256) has the molecular formula C43H25N3O and a molecular weight of 599.69 g/mol. Its IUPAC name is 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 147846256
• Molecular Formula: C43H25N3O
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.20
• IUPAC Name: 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccc8ccccc8c7c7c6oc6ccccc67)c5)nc4c3n2)cc1
• InChI: InChI=1S/C43H25N3O/c1-2-10-27(11-3-1)34-22-20-28-17-18-29-21-23-35(45-41(29)40(28)44-34)30-12-8-13-31(25-30)42-43-39(33-15-6-7-16-37(33)47-43)38-32-14-5-4-9-26(32)19-24-36(38)46-42/h1-25H
• InChIKey: HTYLVDMTHMNELG-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 147846256) is 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6nc7ccc8ccccc8c7c7c6oc6ccccc67)c5)nc4c3n2)cc1.

What is the InChIKey of 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is HTYLVDMTHMNELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O/c1-2-10-27(11-3-1)34-22-20-28-17-18-29-21-23-35(45-41(29)40(28)44-34)30-12-8-13-31(25-30)42-43-39(33-15-6-7-16-37(33)47-43)38-32-14-5-4-9-26(32)19-24-36(38)46-42/h1-25H.

What are the key properties of 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 599.69 g/mol, XLogP of 11.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 147846256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).