17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene

C29H17N5S — CID 118204948

IUPAC17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)n2)cc1
InChIInChI=1S/C29H17N5S/c1-3-8-18(9-4-1)20-16-21(19-10-5-2-6-11-19)32-29(31-20)33-22-12-7-13-23-26(22)27-25(33)17-35-28(27)24-14-15-30-34(23)24/h1-17H
InChIKeyPYIATZWUOUSNSW-UHFFFAOYSA-N
MW467.56 g/mol
LogP7.21
Rot. Bonds3

About 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene

17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene (PubChem CID 118204948) has the molecular formula C29H17N5S and a molecular weight of 467.56 g/mol. Its IUPAC name is 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene
PubChem CID118204948
Molecular FormulaC29H17N5S
Molecular Weight467.56 g/mol
Exact Mass467.12
IUPAC Name17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)n2)cc1
InChIInChI=1S/C29H17N5S/c1-3-8-18(9-4-1)20-16-21(19-10-5-2-6-11-19)32-29(31-20)33-22-12-7-13-23-26(22)27-25(33)17-35-28(27)24-14-15-30-34(23)24/h1-17H
InChIKeyPYIATZWUOUSNSW-UHFFFAOYSA-N
XLogP7.21
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
The IUPAC name of 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene (CID 118204948) is 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene.
What is the SMILES notation for 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
The canonical SMILES for 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4csc5c4c4c3cccc4n3nccc53)n2)cc1.
What is the InChIKey of 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
The InChIKey is PYIATZWUOUSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N5S/c1-3-8-18(9-4-1)20-16-21(19-10-5-2-6-11-19)32-29(31-20)33-22-12-7-13-23-26(22)27-25(33)17-35-28(27)24-14-15-30-34(23)24/h1-17H.
What are the key properties of 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene?
17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene has a molecular weight of 467.56 g/mol, XLogP of 7.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4,6-diphenylpyrimidin-2-yl)-3-thia-8,9,17-triazapentacyclo[12.2.1.04,16.05,9.010,15]heptadeca-1,4(16),5,7,10(15),11,13-heptaene is sourced from PubChem (CID 118204948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).