2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine

C25H17NS2 — CID 169291839

IUPAC2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cc3sc4ccccc4c3c3c2sc2ccccc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C25H17NS2/c1-14-11-19(26-13-15(14)2)18-12-22-23(16-7-3-5-9-20(16)27-22)24-17-8-4-6-10-21(17)28-25(18)24/h3-13H,1-2H3/i1D3,2D3
InChIKeyDKNZETLKLKIPSH-WFGJKAKNSA-N
MW401.59 g/mol
LogP8.10
Rot. Bonds3

About 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine

2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine (PubChem CID 169291839) has the molecular formula C25H17NS2 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine
PubChem CID169291839
Molecular FormulaC25H17NS2
Molecular Weight401.59 g/mol
Exact Mass401.12
IUPAC Name2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2cc3sc4ccccc4c3c3c2sc2ccccc23)cc1C([2H])([2H])[2H]
InChIInChI=1S/C25H17NS2/c1-14-11-19(26-13-15(14)2)18-12-22-23(16-7-3-5-9-20(16)27-22)24-17-8-4-6-10-21(17)28-25(18)24/h3-13H,1-2H3/i1D3,2D3
InChIKeyDKNZETLKLKIPSH-WFGJKAKNSA-N
XLogP8.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methyl-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-11-yl)-4-propan-2-ylpyridine
CID 169291815
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzothiophen-4-yl)pyridine
CID 166573430
4-(2-deuteriopropan-2-yl)-2-(1-methylnaphtho[2,1-b][1]benzothiol-6-yl)pyridine
CID 165170793
4-(2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-[12-(trideuteriomethyl)-3,14-dioxa-22-thiahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-5-yl]pyridine
CID 167346394
2-dibenzothiophen-4-yl-4-methyl-5-(3-methyltriphenylen-2-yl)pyridine
CID 121463376
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
2-dibenzothiophen-2-yl-4-[dideuterio(phenyl)methyl]-5-(trideuteriomethyl)pyridine
CID 162708265
2-(1-cyclopentyldibenzothiophen-4-yl)-3,4-dideuterio-5-(trideuteriomethyl)pyridine
CID 162032399
4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)-9H-fluoren-1-yl]pyridine
CID 158916359
1-methyldibenzothiophene
CID 23839
2-(2,6-dimethyl-3-pyridinyl)-4,5-bis(trideuteriomethyl)pyridine
CID 169300686
2-([1]benzothiolo[5,6-b][1]benzofuran-8-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 168829481

Frequently Asked Questions

What is the IUPAC name of 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine?
The IUPAC name of 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine (CID 169291839) is 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine.
What is the SMILES notation for 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine?
The canonical SMILES for 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2cc3sc4ccccc4c3c3c2sc2ccccc23)cc1C([2H])([2H])[2H].
What is the InChIKey of 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine?
The InChIKey is DKNZETLKLKIPSH-WFGJKAKNSA-N. The full InChI is InChI=1S/C25H17NS2/c1-14-11-19(26-13-15(14)2)18-12-22-23(16-7-3-5-9-20(16)27-22)24-17-8-4-6-10-21(17)28-25(18)24/h3-13H,1-2H3/i1D3,2D3.
What are the key properties of 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine?
2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine has a molecular weight of 401.59 g/mol, XLogP of 8.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-4,5-bis(trideuteriomethyl)pyridine is sourced from PubChem (CID 169291839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).