22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

C38H23N3S — CID 126621491

IUPAC22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5ccc6sc7ccccc7c6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C38H23N3S/c1-3-11-24(12-4-1)31-23-36(40-38(39-31)25-13-5-2-6-14-25)41-32-17-9-7-15-27(32)30-21-26-19-20-35-37(29(26)22-33(30)41)28-16-8-10-18-34(28)42-35/h1-23H
InChIKeyYLLIVSOWAZEHTI-UHFFFAOYSA-N
MW553.69 g/mol
LogP10.43
Rot. Bonds3

About 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene

22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 126621491) has the molecular formula C38H23N3S and a molecular weight of 553.69 g/mol. Its IUPAC name is 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
PubChem CID126621491
Molecular FormulaC38H23N3S
Molecular Weight553.69 g/mol
Exact Mass553.16
IUPAC Name22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
SMILESc1ccc(-c2cc(-n3c4ccccc4c4cc5ccc6sc7ccccc7c6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C38H23N3S/c1-3-11-24(12-4-1)31-23-36(40-38(39-31)25-13-5-2-6-14-25)41-32-17-9-7-15-27(32)30-21-26-19-20-35-37(29(26)22-33(30)41)28-16-8-10-18-34(28)42-35/h1-23H
InChIKeyYLLIVSOWAZEHTI-UHFFFAOYSA-N
XLogP10.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.69
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

16-(2,6-diphenylpyrimidin-4-yl)-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466029
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 122466032
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554
29-(2,6-diphenylpyrimidin-4-yl)-9,23-dithia-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.016,24.017,22]nonacosa-1(28),2(10),3,5,7,11,13,15(27),16(24),17,19,21,25-tridecaene
CID 130381993
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
5-(2,6-diphenylpyrimidin-4-yl)-7-phenylindolo[2,3-b]carbazole
CID 134168850
26-(2,6-diphenylpyrimidin-4-yl)-10,26-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene
CID 90433076
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,15-dithia-19-azaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20,22,24,26-dodecaene
CID 118301202
9-dibenzothiophen-1-yl-3-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 90291697
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 90085719
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,24-dithia-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 118301265
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357

Frequently Asked Questions

What is the IUPAC name of 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene (CID 126621491) is 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is c1ccc(-c2cc(-n3c4ccccc4c4cc5ccc6sc7ccccc7c6c5cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is YLLIVSOWAZEHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S/c1-3-11-24(12-4-1)31-23-36(40-38(39-31)25-13-5-2-6-14-25)41-32-17-9-7-15-27(32)30-21-26-19-20-35-37(29(26)22-33(30)41)28-16-8-10-18-34(28)42-35/h1-23H.
What are the key properties of 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene?
22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 553.69 g/mol, XLogP of 10.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2,6-diphenylpyrimidin-4-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 126621491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).