18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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

C53H33N3O — CID 118635347

About 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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 118635347) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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: 118635347
• Molecular Formula: C53H33N3O
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.26
• IUPAC Name: 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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(-c2cc(-c3ccc(-n4c5ccccc5c5c4c4oc6ccccc6c4c4c6ccccc6n(-c6ccccc6)c45)cc3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H33N3O/c1-4-16-35(17-5-1)43-32-37(33-44(54-43)36-18-6-2-7-19-36)34-28-30-39(31-29-34)56-46-26-14-11-23-41(46)50-51-48(49-42-24-12-15-27-47(42)57-53(49)52(50)56)40-22-10-13-25-45(40)55(51)38-20-8-3-9-21-38/h1-33H
• InChIKey: OMAREEBKAOMDIV-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 35.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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 118635347) is 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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(-c2cc(-c3ccc(-n4c5ccccc5c5c4c4oc6ccccc6c4c4c6ccccc6n(-c6ccccc6)c45)cc3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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 OMAREEBKAOMDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-4-16-35(17-5-1)43-32-37(33-44(54-43)36-18-6-2-7-19-36)34-28-30-39(31-29-34)56-46-26-14-11-23-41(46)50-51-48(49-42-24-12-15-27-47(42)57-53(49)52(50)56)40-22-10-13-25-45(40)55(51)38-20-8-3-9-21-38/h1-33H.

What are the key properties of 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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 727.87 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9-phenyl-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 118635347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).