17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C44H28N6O — CID 140693863

About 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 140693863) has the molecular formula C44H28N6O and a molecular weight of 656.75 g/mol. Its IUPAC name is 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

• Compound Name: 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
• PubChem CID: 140693863
• Molecular Formula: C44H28N6O
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.23
• IUPAC Name: 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
• SMILES: c1ccc(-c2ccc3c4c2c2ncc(Oc5cnc6c(c5)c5ncc7n5c5c(ccc(-c8ccccc8)c65)CC7)cc2c2ncc(n24)CC3)cc1
• InChI: InChI=1S/C44H28N6O/c1-3-7-25(8-4-1)33-17-13-27-11-15-29-21-47-43-35-19-31(23-45-39(35)37(33)41(27)49(29)43)51-32-20-36-40(46-24-32)38-34(26-9-5-2-6-10-26)18-14-28-12-16-30-22-48-44(36)50(30)42(28)38/h1-10,13-14,17-24H,11-12,15-16H2
• InChIKey: ALSCWCKFGMCTET-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 69.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?

The IUPAC name of 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 140693863) is 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

What is the SMILES notation for 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?

The canonical SMILES for 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is c1ccc(-c2ccc3c4c2c2ncc(Oc5cnc6c(c5)c5ncc7n5c5c(ccc(-c8ccccc8)c65)CC7)cc2c2ncc(n24)CC3)cc1.

What is the InChIKey of 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?

The InChIKey is ALSCWCKFGMCTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6O/c1-3-7-25(8-4-1)33-17-13-27-11-15-29-21-47-43-35-19-31(23-45-39(35)37(33)41(27)49(29)43)51-32-20-36-40(46-24-32)38-34(26-9-5-2-6-10-26)18-14-28-12-16-30-22-48-44(36)50(30)42(28)38/h1-10,13-14,17-24H,11-12,15-16H2.

What are the key properties of 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?

17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 656.75 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-5-[(17-phenyl-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaen-5-yl)oxy]-3,9,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 140693863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).