11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene

C33H26N4 — CID 154646982

About 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene

11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene (PubChem CID 154646982) has the molecular formula C33H26N4 and a molecular weight of 478.60 g/mol. Its IUPAC name is 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene
• PubChem CID: 154646982
• Molecular Formula: C33H26N4
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.22
• IUPAC Name: 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene
• SMILES: C=C(/C=C\C)c1cc(-n2c3c4ccccc4n(-c4ccccc4)c3n3c4ccccc4nc23)ccc1C
• InChI: InChI=1S/C33H26N4/c1-4-12-22(2)27-21-25(20-19-23(27)3)36-31-26-15-8-10-17-29(26)35(24-13-6-5-7-14-24)32(31)37-30-18-11-9-16-28(30)34-33(36)37/h4-21H,2H2,1,3H3/b12-4-
• InChIKey: DPONNPPWXJSCMB-QCDXTXTGSA-N
• XLogP: 8.27
• TPSA: 27.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

The IUPAC name of 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene (CID 154646982) is 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene.

What is the SMILES notation for 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

The canonical SMILES for 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene is C=C(/C=C\C)c1cc(-n2c3c4ccccc4n(-c4ccccc4)c3n3c4ccccc4nc23)ccc1C.

What is the InChIKey of 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

The InChIKey is DPONNPPWXJSCMB-QCDXTXTGSA-N. The full InChI is InChI=1S/C33H26N4/c1-4-12-22(2)27-21-25(20-19-23(27)3)36-31-26-15-8-10-17-29(26)35(24-13-6-5-7-14-24)32(31)37-30-18-11-9-16-28(30)34-33(36)37/h4-21H,2H2,1,3H3/b12-4-.

What are the key properties of 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene has a molecular weight of 478.60 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-methyl-3-[(3Z)-penta-1,3-dien-2-yl]phenyl]-19-phenyl-2,9,11,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene is sourced from PubChem (CID 154646982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).