14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C46H26N4O — CID 146408755

About 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 146408755) has the molecular formula C46H26N4O and a molecular weight of 650.74 g/mol. Its IUPAC name is 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 146408755
• Molecular Formula: C46H26N4O
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.21
• IUPAC Name: 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1cc(-c2cc3cc(-c4ccnc5c4ccc4cccnc45)ccc3cn2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1
• InChI: InChI=1S/C46H26N4O/c1-3-12-39-37(11-1)42-38(19-18-36-34-10-2-4-13-41(34)51-46(36)42)43(50-39)30-8-5-7-29(24-30)40-25-32-23-28(14-15-31(32)26-49-40)33-20-22-48-45-35(33)17-16-27-9-6-21-47-44(27)45/h1-26H
• InChIKey: PIKRPDYYEQEUCY-UHFFFAOYSA-N
• XLogP: 11.93
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	11.93
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 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 146408755) is 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1cc(-c2cc3cc(-c4ccnc5c4ccc4cccnc45)ccc3cn2)cc(-c2nc3ccccc3c3c2ccc2c4ccccc4oc23)c1.

What is the InChIKey of 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is PIKRPDYYEQEUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O/c1-3-12-39-37(11-1)42-38(19-18-36-34-10-2-4-13-41(34)51-46(36)42)43(50-39)30-8-5-7-29(24-30)40-25-32-23-28(14-15-31(32)26-49-40)33-20-22-48-45-35(33)17-16-27-9-6-21-47-44(27)45/h1-26H.

What are the key properties of 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 650.74 g/mol, XLogP of 11.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[6-(1,10-phenanthrolin-4-yl)isoquinolin-3-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 146408755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).