21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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

C43H29N3S — CID 118634678

IUPAC21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-c2c1c1c3ccccc3sc1c1c2c2ccccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C43H29N3S/c1-43(2)31-22-12-9-19-28(31)36-37-29-20-10-13-23-33(29)46(40(37)41-38(39(36)43)30-21-11-14-24-34(30)47-41)35-25-32(26-15-5-3-6-16-26)44-42(45-35)27-17-7-4-8-18-27/h3-25H,1-2H3
InChIKeyRXAHYDJDWPLCBQ-UHFFFAOYSA-N
MW619.79 g/mol
LogP11.58
Rot. Bonds3

About 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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 118634678) has the molecular formula C43H29N3S and a molecular weight of 619.79 g/mol. Its IUPAC name is 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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 CID118634678
Molecular FormulaC43H29N3S
Molecular Weight619.79 g/mol
Exact Mass619.21
IUPAC Name21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-c2c1c1c3ccccc3sc1c1c2c2ccccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C43H29N3S/c1-43(2)31-22-12-9-19-28(31)36-37-29-20-10-13-23-33(29)46(40(37)41-38(39(36)43)30-21-11-14-24-34(30)47-41)35-25-32(26-15-5-3-6-16-26)44-42(45-35)27-17-7-4-8-18-27/h3-25H,1-2H3
InChIKeyRXAHYDJDWPLCBQ-UHFFFAOYSA-N
XLogP11.58
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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

9-(2,6-diphenylpyrimidin-4-yl)-18,18,21,21-tetramethyl-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 118635576
21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-phenyl-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 118635765
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-18-thia-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 118634836
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
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18,18-dimethyl-21-thia-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 118635199
25-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9,9-dimethyl-21-phenyl-18-thia-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(27),23,25-dodecaene
CID 118634488
21-(2,6-diphenylpyrimidin-4-yl)-9-oxa-18-thia-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 118635139
18-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-21,21-dimethyl-9-thia-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;18-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-21,21-dimethyl-9-thia-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;18-(2,4-diphenylquinazolin-6-yl)-21,21-dimethyl-9-thia-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;18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21,21-dimethyl-9-thia-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 159965208
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
18-(2,6-diphenylpyrimidin-4-yl)-9-oxa-21-thia-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 118634800
9-(4,6-diphenylpyrimidin-2-yl)-18,18,21,21-tetramethyl-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 118635582
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

Frequently Asked Questions

What is the IUPAC name of 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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 118634678) is 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-c2c1c1c3ccccc3sc1c1c2c2ccccc2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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 RXAHYDJDWPLCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3S/c1-43(2)31-22-12-9-19-28(31)36-37-29-20-10-13-23-33(29)46(40(37)41-38(39(36)43)30-21-11-14-24-34(30)47-41)35-25-32(26-15-5-3-6-16-26)44-42(45-35)27-17-7-4-8-18-27/h3-25H,1-2H3.
What are the key properties of 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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 619.79 g/mol, XLogP of 11.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethyl-18-thia-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 118634678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).