15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

C49H33N3O — CID 121459492

About 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene

15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (PubChem CID 121459492) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

Molecular Properties

• Compound Name: 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
• PubChem CID: 121459492
• Molecular Formula: C49H33N3O
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.26
• IUPAC Name: 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc4)c3cc21)oc1ccccc15
• InChI: InChI=1S/C49H33N3O/c1-49(2)40-19-11-9-17-34(40)36-25-37-38-26-39-35-18-10-12-20-46(35)53-47(39)29-45(38)52(44(37)27-41(36)49)33-23-21-32(22-24-33)48-50-42(30-13-5-3-6-14-30)28-43(51-48)31-15-7-4-8-16-31/h3-29H,1-2H3
• InChIKey: FVFVCVBVVBZYLT-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 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The IUPAC name of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene (CID 121459492) is 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene.

What is the SMILES notation for 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

The canonical SMILES for 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is CC1(C)c2ccccc2-c2cc3c4cc5c(cc4n(-c4ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc4)c3cc21)oc1ccccc15.

What is the InChIKey of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

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

What are the key properties of 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene?

15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-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 15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene is sourced from PubChem (CID 121459492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).