3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

C32H19NO — CID 126737864

About 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene

3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (PubChem CID 126737864) has the molecular formula C32H19NO and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

Molecular Properties

• Compound Name: 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
• PubChem CID: 126737864
• Molecular Formula: C32H19NO
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.15
• IUPAC Name: 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4ccccc4c4c(ccc5oc6ccccc6c54)c32)cc1
• InChI: InChI=1S/C32H19NO/c1-2-10-20(11-3-1)33-26-16-8-6-14-23(26)30-22-13-5-4-12-21(22)29-25(32(30)33)18-19-28-31(29)24-15-7-9-17-27(24)34-28/h1-19H
• InChIKey: SOABXSROZKQVJL-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The IUPAC name of 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene (CID 126737864) is 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene.

What is the SMILES notation for 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The canonical SMILES for 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is c1ccc(-n2c3ccccc3c3c4ccccc4c4c(ccc5oc6ccccc6c54)c32)cc1.

What is the InChIKey of 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

The InChIKey is SOABXSROZKQVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19NO/c1-2-10-20(11-3-1)33-26-16-8-6-14-23(26)30-22-13-5-4-12-21(22)29-25(32(30)33)18-19-28-31(29)24-15-7-9-17-27(24)34-28/h1-19H.

What are the key properties of 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene?

3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene has a molecular weight of 433.51 g/mol, XLogP of 8.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-25-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene is sourced from PubChem (CID 126737864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).