9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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

C49H33N3O — CID 118635236

About 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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 118635236) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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: 118635236
• Molecular Formula: C49H33N3O
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.26
• IUPAC Name: 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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: CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c3ccccc3n(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21
• InChI: InChI=1S/C49H33N3O/c1-49(2)37-25-12-9-22-34(37)44-45(49)47-43(36-24-11-14-27-41(36)53-47)42-35-23-10-13-26-40(35)52(46(42)44)33-21-15-20-32(28-33)39-29-38(30-16-5-3-6-17-30)50-48(51-39)31-18-7-4-8-19-31/h3-29H,1-2H3
• InChIKey: AZWOJLRWAPLCMX-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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 118635236) is 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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 CC1(C)c2ccccc2-c2c1c1oc3ccccc3c1c1c3ccccc3n(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c21.

What is the InChIKey of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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 AZWOJLRWAPLCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O/c1-49(2)37-25-12-9-22-34(37)44-45(49)47-43(36-24-11-14-27-41(36)53-47)42-35-23-10-13-26-40(35)52(46(42)44)33-21-15-20-32(28-33)39-29-38(30-16-5-3-6-17-30)50-48(51-39)31-18-7-4-8-19-31/h3-29H,1-2H3.

What are the key properties of 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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 679.82 g/mol, XLogP of 12.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-18,18-dimethyl-21-oxa-9-azaheptacyclo[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 118635236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).