21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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

C44H26N4O — CID 118200789

About 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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

21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 118200789) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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: 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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: 118200789
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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: c1ccc(-c2ccc3nc(-n4c5ccccc5c5c6oc7ccccc7c6c6c7ccccc7n(-c7ccccc7)c6c54)ccc3n2)cc1
• InChI: InChI=1S/C44H26N4O/c1-3-13-27(14-4-1)32-23-24-34-33(45-32)25-26-38(46-34)48-36-21-11-8-18-30(36)41-43(48)42-39(40-31-19-9-12-22-37(31)49-44(40)41)29-17-7-10-20-35(29)47(42)28-15-5-2-6-16-28/h1-26H
• InChIKey: SCRYEUKBKRKBRM-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 118200789) is 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 c1ccc(-c2ccc3nc(-n4c5ccccc5c5c6oc7ccccc7c6c6c7ccccc7n(-c7ccccc7)c6c54)ccc3n2)cc1.

What is the InChIKey of 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 SCRYEUKBKRKBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-3-13-27(14-4-1)32-23-24-34-33(45-32)25-26-38(46-34)48-36-21-11-8-18-30(36)41-43(48)42-39(40-31-19-9-12-22-37(31)49-44(40)41)29-17-7-10-20-35(29)47(42)28-15-5-2-6-16-28/h1-26H.

What are the key properties of 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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?

21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 626.72 g/mol, XLogP of 11.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-18-(6-phenyl-1,5-naphthyridin-2-yl)-9-oxa-18,21-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 118200789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).