CID 158312685

C51H90BN12S2 — CID 158312685

IUPAC—
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CCc1nn(-c2ncccn2)cc1C.Cc1cn(-c2ncccn2)nc1Cc1cccs1.Cc1cn(-c2ncccn2)nc1Cc1ccsc1.[B].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C13H12N4S.C10H12N4.6C2H6.3CH4.B.3H2/c1-10-9-17(13-14-5-3-6-15-13)16-12(10)8-11-4-2-7-18-11;1-10-8-17(13-14-4-2-5-15-13)16-12(10)7-11-3-6-18-9-11;1-3-9-8(2)7-14(13-9)10-11-5-4-6-12-10;6*1-2;;;;;;;/h2-7,9H,8H2,1H3;2-6,8-9H,7H2,1H3;4-7H,3H2,1-2H3;6*1-2H3;3*1H4;;3*1H/i;;;;;;;;;;;;;3*1+1
InChIKeyOXHUAEGRTVLVPW-SDYJTOPQSA-N
MW949.33 g/mol
LogP15.20
Rot. Bonds8

About CID 158312685

CID 158312685 (PubChem CID 158312685) has the molecular formula C51H90BN12S2 and a molecular weight of 949.33 g/mol.

Molecular Properties

Compound NameCID 158312685
PubChem CID158312685
Molecular FormulaC51H90BN12S2
Molecular Weight949.33 g/mol
Exact Mass948.71
IUPAC Name—
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CCc1nn(-c2ncccn2)cc1C.Cc1cn(-c2ncccn2)nc1Cc1cccs1.Cc1cn(-c2ncccn2)nc1Cc1ccsc1.[B].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/2C13H12N4S.C10H12N4.6C2H6.3CH4.B.3H2/c1-10-9-17(13-14-5-3-6-15-13)16-12(10)8-11-4-2-7-18-11;1-10-8-17(13-14-4-2-5-15-13)16-12(10)7-11-3-6-18-9-11;1-3-9-8(2)7-14(13-9)10-11-5-4-6-12-10;6*1-2;;;;;;;/h2-7,9H,8H2,1H3;2-6,8-9H,7H2,1H3;4-7H,3H2,1-2H3;6*1-2H3;3*1H4;;3*1H/i;;;;;;;;;;;;;3*1+1
InChIKeyOXHUAEGRTVLVPW-SDYJTOPQSA-N
XLogP15.20
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.33
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)-6-thiophen-3-ylpyridazine
CID 71449665
4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(2-thienylmethyl)pyrimidin-2-amine
CID 46991055
2-[4-Cyclododecyl-3-(thiophen-2-ylmethyl)pyrazol-1-yl]pyrimidine
CID 163666372
2,6-bis(3-methyl-1H-pyrazol-1-yl)-4-(2-thienyl)pyridine
CID 850139
2-Chloro-1-methyl-4-(trifluoromethyl)imidazole;bis(1,5-dimethyl-3-(trifluoromethyl)pyrazole);1-methyl-3-(trifluoromethyl)benzene;1-methyl-4-(trifluoromethyl)imidazole;1-methyl-3-(trifluoromethyl)pyrazole;4-methyl-2-(trifluoromethyl)pyridine;4-methyl-2-(trifluoromethyl)pyrimidine;4-methyl-2-(trifluoromethyl)thiophene;1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 157527051
4-(2-Methylpyrazol-3-YL)-N-(pyridin-2-ylmethyl)-5-(thiophen-3-YL)pyrimidin-2-amine
CID 92566305
6-(1-Methylpyrazol-4-yl)-3-[4-[5-(thiophen-2-ylmethyl)pyrimidin-2-yl]piperazin-1-yl]pyrazolo[1,5-a]pyridine
CID 168263967
6-(1-Methylpyrazol-4-yl)-3-[4-[5-(thiophen-3-ylmethyl)pyrimidin-2-yl]piperazin-1-yl]pyrazolo[1,5-a]pyridine
CID 168264083
1'-ethyl-5'-methyl-1-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(trifluoromethyl)-1H,1'H-3,4'-bipyrazole
CID 17022413
1',3'-dimethyl-1-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(trifluoromethyl)-1H,1'H-3,4'-bipyrazole
CID 17022417
1'-ethyl-1-[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-(trifluoromethyl)-1H,1'H-3,4'-bipyrazole
CID 19582774
2-(3-Butylpyrazol-1-yl)-5-methyl-4-thiophen-2-ylpyrimidine
CID 67391239

Frequently Asked Questions

What is the IUPAC name of CID 158312685?
The IUPAC name of CID 158312685 (CID 158312685) is not available.
What is the SMILES notation for CID 158312685?
The canonical SMILES for CID 158312685 is C.C.C.CC.CC.CC.CC.CC.CC.CCc1nn(-c2ncccn2)cc1C.Cc1cn(-c2ncccn2)nc1Cc1cccs1.Cc1cn(-c2ncccn2)nc1Cc1ccsc1.[B].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 158312685?
The InChIKey is OXHUAEGRTVLVPW-SDYJTOPQSA-N. The full InChI is InChI=1S/2C13H12N4S.C10H12N4.6C2H6.3CH4.B.3H2/c1-10-9-17(13-14-5-3-6-15-13)16-12(10)8-11-4-2-7-18-11;1-10-8-17(13-14-4-2-5-15-13)16-12(10)7-11-3-6-18-9-11;1-3-9-8(2)7-14(13-9)10-11-5-4-6-12-10;6*1-2;;;;;;;/h2-7,9H,8H2,1H3;2-6,8-9H,7H2,1H3;4-7H,3H2,1-2H3;6*1-2H3;3*1H4;;3*1H/i;;;;;;;;;;;;;3*1+1.
What are the key properties of CID 158312685?
CID 158312685 has a molecular weight of 949.33 g/mol, XLogP of 15.20, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158312685 is sourced from PubChem (CID 158312685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).