4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C35H22N4O — CID 162146138

About 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 162146138) has the molecular formula C35H22N4O and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• PubChem CID: 162146138
• Molecular Formula: C35H22N4O
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
• SMILES: c1ccc(-c2ccnc(-c3cccc(Oc4ccc5c6cccnc6n6c7ccccc7nc6c5c4)c3)c2)cc1
• InChI: InChI=1S/C35H22N4O/c1-2-8-23(9-3-1)24-17-19-36-32(21-24)25-10-6-11-26(20-25)40-27-15-16-28-29-12-7-18-37-34(29)39-33-14-5-4-13-31(33)38-35(39)30(28)22-27/h1-22H
• InChIKey: NRCGIXVZKSNLTP-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 52.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	8.71
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 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The IUPAC name of 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 162146138) is 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is c1ccc(-c2ccnc(-c3cccc(Oc4ccc5c6cccnc6n6c7ccccc7nc6c5c4)c3)c2)cc1.

What is the InChIKey of 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

The InChIKey is NRCGIXVZKSNLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4O/c1-2-8-23(9-3-1)24-17-19-36-32(21-24)25-10-6-11-26(20-25)40-27-15-16-28-29-12-7-18-37-34(29)39-33-14-5-4-13-31(33)38-35(39)30(28)22-27/h1-22H.

What are the key properties of 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?

4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 514.59 g/mol, XLogP of 8.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-phenyl-2-pyridinyl)phenoxy]-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 162146138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).