18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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

C35H21N3O — CID 118634621

About 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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

18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 118634621) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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: 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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: 118634621
• Molecular Formula: C35H21N3O
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.17
• IUPAC Name: 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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: c1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccncc4)c23)cc1
• InChI: InChI=1S/C35H21N3O/c1-2-10-22(11-3-1)38-28-16-8-5-13-25(28)32-33-30(31-26-14-6-9-17-29(26)39-35(31)34(32)38)24-12-4-7-15-27(24)37(33)23-18-20-36-21-19-23/h1-21H
• InChIKey: HLTFDXYAHRFSHS-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 35.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 118634621) is 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 c1ccc(-n2c3ccccc3c3c2c2oc4ccccc4c2c2c4ccccc4n(-c4ccncc4)c23)cc1.

What is the InChIKey of 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 HLTFDXYAHRFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-2-10-22(11-3-1)38-28-16-8-5-13-25(28)32-33-30(31-26-14-6-9-17-29(26)39-35(31)34(32)38)24-12-4-7-15-27(24)37(33)23-18-20-36-21-19-23/h1-21H.

What are the key properties of 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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?

18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 499.57 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-9-pyridin-4-yl-21-oxa-9,18-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 118634621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).