21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 118635598

IUPAC21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1c2oc2ccccc21
InChIInChI=1S/C49H33N3O/c1-49(2)37-22-12-9-19-34(37)44-45(49)46-42(43-36-21-11-14-24-41(36)53-47(43)44)35-20-10-13-23-40(35)52(46)33-27-25-32(26-28-33)48-50-38(30-15-5-3-6-16-30)29-39(51-48)31-17-7-4-8-18-31/h3-29H,1-2H3
InChIKeyASCFXYWVHVKZBR-UHFFFAOYSA-N
MW679.82 g/mol
LogP12.78
Rot. Bonds4

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

21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 118635598) has the molecular formula C49H33N3O and a molecular weight of 679.82 g/mol. Its IUPAC name is 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 Name21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 CID118635598
Molecular FormulaC49H33N3O
Molecular Weight679.82 g/mol
Exact Mass679.26
IUPAC Name21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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
SMILESCC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1c2oc2ccccc21
InChIInChI=1S/C49H33N3O/c1-49(2)37-22-12-9-19-34(37)44-45(49)46-42(43-36-21-11-14-24-41(36)53-47(43)44)35-20-10-13-23-40(35)52(46)33-27-25-32(26-28-33)48-50-38(30-15-5-3-6-16-30)29-39(51-48)31-17-7-4-8-18-31/h3-29H,1-2H3
InChIKeyASCFXYWVHVKZBR-UHFFFAOYSA-N
XLogP12.78
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.82
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 with MolForge

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Related Compounds

18-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethyl-21-oxa-18-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 118635478
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
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-21-phenyl-9,21-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 118635681
18-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-oxa-18-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 118635751
3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118488652
9-(2,6-diphenylpyrimidin-4-yl)-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 118635225
18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-phenyl-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 118635840
9-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-18-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 118634723
18-[4-(4,6-diphenylpyrimidin-2-yl)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 118635349
21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-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 118635589
18-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-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 118635510
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-9,9,21,21-tetramethyl-18-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 118635513

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 118635598) is 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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-c2c1c1c(c3ccccc3n1-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc1)c1c2oc2ccccc21.
What is the InChIKey of 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 ASCFXYWVHVKZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3O/c1-49(2)37-22-12-9-19-34(37)44-45(49)46-42(43-36-21-11-14-24-41(36)53-47(43)44)35-20-10-13-23-40(35)52(46)33-27-25-32(26-28-33)48-50-38(30-15-5-3-6-16-30)29-39(51-48)31-17-7-4-8-18-31/h3-29H,1-2H3.
What are the key properties of 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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?
21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 21-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-18,18-dimethyl-9-oxa-21-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 118635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).