12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

C42H34N4O — CID 140825545

About 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene

12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (PubChem CID 140825545) has the molecular formula C42H34N4O and a molecular weight of 610.76 g/mol. Its IUPAC name is 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

Molecular Properties

• Compound Name: 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
• PubChem CID: 140825545
• Molecular Formula: C42H34N4O
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.27
• IUPAC Name: 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
• SMILES: CC1(C)c2cccc3c4ccc(Oc5cc(-c6ccc(-c7ccccc7)cc6)cc(-n6cccn6)c5)cc4c4ncc(n4c23)C1(C)C
• InChI: InChI=1S/C42H34N4O/c1-41(2)37-13-8-12-35-34-19-18-32(25-36(34)40-43-26-38(42(41,3)4)46(40)39(35)37)47-33-23-30(22-31(24-33)45-21-9-20-44-45)29-16-14-28(15-17-29)27-10-6-5-7-11-27/h5-26H,1-4H3
• InChIKey: JMGWAOGHPKAHCX-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 44.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	10.52
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 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The IUPAC name of 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene (CID 140825545) is 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene.

What is the SMILES notation for 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The canonical SMILES for 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is CC1(C)c2cccc3c4ccc(Oc5cc(-c6ccc(-c7ccccc7)cc6)cc(-n6cccn6)c5)cc4c4ncc(n4c23)C1(C)C.

What is the InChIKey of 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

The InChIKey is JMGWAOGHPKAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O/c1-41(2)37-13-8-12-35-34-19-18-32(25-36(34)40-43-26-38(42(41,3)4)46(40)39(35)37)47-33-23-30(22-31(24-33)45-21-9-20-44-45)29-16-14-28(15-17-29)27-10-6-5-7-11-27/h5-26H,1-4H3.

What are the key properties of 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene?

12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene has a molecular weight of 610.76 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12,13,13-tetramethyl-5-[3-(4-phenylphenyl)-5-pyrazol-1-ylphenoxy]-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene is sourced from PubChem (CID 140825545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).