15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene

C28H17N3S — CID 130444683

IUPAC15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
SMILESC1=CN(c2ccc(-c3ccccn3)cn2)c2cccc3c2c1cc1c2ccccc2sc31
InChIInChI=1S/C28H17N3S/c1-2-10-25-20(6-1)22-16-18-13-15-31(24-9-5-7-21(27(18)24)28(22)32-25)26-12-11-19(17-30-26)23-8-3-4-14-29-23/h1-17H
InChIKeyOZDFINQOWHJMOP-UHFFFAOYSA-N
MW427.53 g/mol
LogP7.79
Rot. Bonds2

About 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene

15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene (PubChem CID 130444683) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene.

Molecular Properties

Compound Name15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
PubChem CID130444683
Molecular FormulaC28H17N3S
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
SMILESC1=CN(c2ccc(-c3ccccn3)cn2)c2cccc3c2c1cc1c2ccccc2sc31
InChIInChI=1S/C28H17N3S/c1-2-10-25-20(6-1)22-16-18-13-15-31(24-9-5-7-21(27(18)24)28(22)32-25)26-12-11-19(17-30-26)23-8-3-4-14-29-23/h1-17H
InChIKeyOZDFINQOWHJMOP-UHFFFAOYSA-N
XLogP7.79
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene with MolForge

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Related Compounds

3-phenyl-15-(5-pyridin-2-yl-2-pyridinyl)-3,15-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene
CID 130444673
CID 58036641
CID 58036641
CID 58036640
CID 58036640
2-(4-fluoro-1-benzothiophen-2-yl)pyridine
CID 102139061
2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 130262550
2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaen-5-yl)-1,3,5-triazine
CID 149174892
4-dibenzothiophen-2-yl-6-phenyl-2-(3-pyridin-2-ylphenyl)pyrimidine
CID 130262859
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261959
4-(8-dibenzothiophen-3-yldibenzothiophen-2-yl)-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076240
2-(5-dibenzothiophen-3-yl-2-pyridinyl)-4-phenyl-6-pyridin-2-ylpyridine
CID 164817004
4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]-N-phenyl-N-(4-pyridin-2-ylphenyl)aniline
CID 90076336
24-tert-butyl-19-pyridin-2-yl-4-thia-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 164803412

Frequently Asked Questions

What is the IUPAC name of 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
The IUPAC name of 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene (CID 130444683) is 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene.
What is the SMILES notation for 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
The canonical SMILES for 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene is C1=CN(c2ccc(-c3ccccn3)cn2)c2cccc3c2c1cc1c2ccccc2sc31.
What is the InChIKey of 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
The InChIKey is OZDFINQOWHJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c1-2-10-25-20(6-1)22-16-18-13-15-31(24-9-5-7-21(27(18)24)28(22)32-25)26-12-11-19(17-30-26)23-8-3-4-14-29-23/h1-17H.
What are the key properties of 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene?
15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene has a molecular weight of 427.53 g/mol, XLogP of 7.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(5-pyridin-2-yl-2-pyridinyl)-3-thia-15-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2(10),4,6,8,11,13,16,18-nonaene is sourced from PubChem (CID 130444683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).