9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

C41H24N4O — CID 164810604

About 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene

9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (PubChem CID 164810604) has the molecular formula C41H24N4O and a molecular weight of 588.67 g/mol. Its IUPAC name is 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
• PubChem CID: 164810604
• Molecular Formula: C41H24N4O
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.20
• IUPAC Name: 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2oc2c3c3ccccc3n2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc1
• InChI: InChI=1S/C41H24N4O/c1-2-9-26(10-3-1)39-40-35(30-12-4-6-14-33(30)44-39)36-31-13-5-7-15-34(31)45(41(36)46-40)29-21-18-25(19-22-29)32-23-20-28-17-16-27-11-8-24-42-37(27)38(28)43-32/h1-24H
• InChIKey: IHYVYNQUBBMGHN-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The IUPAC name of 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene (CID 164810604) is 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene.

What is the SMILES notation for 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The canonical SMILES for 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is c1ccc(-c2nc3ccccc3c3c2oc2c3c3ccccc3n2-c2ccc(-c3ccc4ccc5cccnc5c4n3)cc2)cc1.

What is the InChIKey of 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

The InChIKey is IHYVYNQUBBMGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4O/c1-2-9-26(10-3-1)39-40-35(30-12-4-6-14-33(30)44-39)36-31-13-5-7-15-34(31)45(41(36)46-40)29-21-18-25(19-22-29)32-23-20-28-17-16-27-11-8-24-42-37(27)38(28)43-32/h1-24H.

What are the key properties of 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene?

9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene has a molecular weight of 588.67 g/mol, XLogP of 10.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(1,10-phenanthrolin-2-yl)phenyl]-13-phenyl-11-oxa-9,14-diazapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaene is sourced from PubChem (CID 164810604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).