9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C42H28N6O — CID 163782599

About 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 163782599) has the molecular formula C42H28N6O and a molecular weight of 632.73 g/mol. Its IUPAC name is 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 163782599
• Molecular Formula: C42H28N6O
• Molecular Weight: 632.73 g/mol
• Exact Mass: 632.23
• IUPAC Name: 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1nc2c3cc(Oc4ccc5c6cccnc6n6c(-c7ccccc7)c(-c7ccccc7)nc6c5c4)ccc3c3ncccc3n2c1C
• InChI: InChI=1S/C42H28N6O/c1-25-26(2)47-36-16-10-21-43-38(36)32-20-18-30(24-35(32)41(47)45-25)49-29-17-19-31-33-15-9-22-44-40(33)48-39(28-13-7-4-8-14-28)37(27-11-5-3-6-12-27)46-42(48)34(31)23-29/h3-24H,1-2H3
• InChIKey: TWRSRZPABGHVJL-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 69.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.73
LogP ≤ 5	10.13
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 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 163782599) is 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1nc2c3cc(Oc4ccc5c6cccnc6n6c(-c7ccccc7)c(-c7ccccc7)nc6c5c4)ccc3c3ncccc3n2c1C.

What is the InChIKey of 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is TWRSRZPABGHVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N6O/c1-25-26(2)47-36-16-10-21-43-38(36)32-20-18-30(24-35(32)41(47)45-25)49-29-17-19-31-33-15-9-22-44-40(33)48-39(28-13-7-4-8-14-28)37(27-11-5-3-6-12-27)46-42(48)34(31)23-29/h3-24H,1-2H3.

What are the key properties of 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 632.73 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3,4-dimethyl-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-9-yl)oxy]-3,4-diphenyl-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 163782599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).