9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C36H24N2O — CID 154993385

About 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 154993385) has the molecular formula C36H24N2O and a molecular weight of 500.60 g/mol. Its IUPAC name is 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 154993385
• Molecular Formula: C36H24N2O
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.19
• IUPAC Name: 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: C=C/C=C\C(=C)n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3c3oc4ccccc4c3c21
• InChI: InChI=1S/C36H24N2O/c1-3-4-14-23(2)37-28-20-11-8-17-25(28)31-32-26-18-9-12-21-29(26)38(24-15-6-5-7-16-24)35(32)36-33(34(31)37)27-19-10-13-22-30(27)39-36/h3-22H,1-2H2/b14-4-
• InChIKey: YODSUWNIMNFYKI-CPSFFCFKSA-N
• XLogP: 10.00
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 154993385) is 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is C=C/C=C\C(=C)n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3c3oc4ccccc4c3c21.

What is the InChIKey of 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is YODSUWNIMNFYKI-CPSFFCFKSA-N. The full InChI is InChI=1S/C36H24N2O/c1-3-4-14-23(2)37-28-20-11-8-17-25(28)31-32-26-18-9-12-21-29(26)38(24-15-6-5-7-16-24)35(32)36-33(34(31)37)27-19-10-13-22-30(27)39-36/h3-22H,1-2H2/b14-4-.

What are the key properties of 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 500.60 g/mol, XLogP of 10.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3Z)-hexa-1,3,5-trien-2-yl]-21-phenyl-18-oxa-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 154993385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).