14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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

C41H23N5O — CID 146231263

About 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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 146231263) has the molecular formula C41H23N5O and a molecular weight of 601.67 g/mol. Its IUPAC name is 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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: 146231263
• Molecular Formula: C41H23N5O
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.19
• IUPAC Name: 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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: c1cnc2c(c1)cc(-c1cnc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)nc1)c1cccnc12
• InChI: InChI=1S/C41H23N5O/c1-3-11-34-31(9-1)36-32(18-17-30-28-8-2-4-12-35(28)47-40(30)36)37(46-34)24-13-15-25(16-14-24)41-44-22-27(23-45-41)33-21-26-7-5-19-42-38(26)39-29(33)10-6-20-43-39/h1-23H
• InChIKey: UMEFGRYDFZKMRH-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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 146231263) is 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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 c1cnc2c(c1)cc(-c1cnc(-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)nc1)c1cccnc12.

What is the InChIKey of 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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 UMEFGRYDFZKMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5O/c1-3-11-34-31(9-1)36-32(18-17-30-28-8-2-4-12-35(28)47-40(30)36)37(46-34)24-13-15-25(16-14-24)41-44-22-27(23-45-41)33-21-26-7-5-19-42-38(26)39-29(33)10-6-20-43-39/h1-23H.

What are the key properties of 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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 601.67 g/mol, XLogP of 10.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[5-(1,10-phenanthrolin-5-yl)pyrimidin-2-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 146231263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).