bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene

C86H167N9S2 — CID 158117181

IUPACbis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ccsc1C.Cc1ccsc1C.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/C7H8.3C6H7N.2C6H8S.3C5H6N2.16C2H6.2CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;16*1-2;;/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;16*1-2H3;2*1H4
InChIKeyFRDQTQJCXBSPGE-UHFFFAOYSA-N
MW1391.48 g/mol
LogP30.94
Rot. Bonds

About bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene

bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (PubChem CID 158117181) has the molecular formula C86H167N9S2 and a molecular weight of 1391.48 g/mol. Its IUPAC name is bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.

Molecular Properties

Compound Namebis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
PubChem CID158117181
Molecular FormulaC86H167N9S2
Molecular Weight1391.48 g/mol
Exact Mass1390.28
IUPAC Namebis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ccsc1C.Cc1ccsc1C.Cc1cncnc1.Cc1ncccn1
InChIInChI=1S/C7H8.3C6H7N.2C6H8S.3C5H6N2.16C2H6.2CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;16*1-2;;/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;16*1-2H3;2*1H4
InChIKeyFRDQTQJCXBSPGE-UHFFFAOYSA-N
XLogP30.94
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.48
LogP ≤ 530.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene 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

N~4~,N~4~-Bis[(Pyridin-2-Yl)methyl]-6-(Thiophen-3-Yl)pyrimidine-2,4-Diamine
CID 124220259
N-methyl-2-pyridin-3-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 2475524
(3-{(3r)-1-[4-(1-Benzothiophen-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-2-Methyl-1h-Pyrrolo[2,3-B]pyridin-1-Yl)acetonitrile
CID 51000424
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54581253
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54586116
N,N-dimethyl-2-[4-[2-pyridin-2-yl-6-(thiophen-3-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanamine
CID 127041886
N,N-bis(pyridin-2-ylmethyl)-6-thiophen-3-yl-2-(trifluoromethyl)pyrimidin-4-amine
CID 155514726
4-(2-Phenylpyrimidin-5-yl)-2-pyridin-3-yl-1,3-thiazole
CID 59252432
5-(1-phenyl-1H-tetraazol-5-yl)-2-(3-pyridinyl)-4-(2-thienyl)pyrimidine
CID 1046840
5-(1-Phenyl-5-tetrazolyl)-2-pyridin-4-yl-4-thiophen-2-ylpyrimidine
CID 7285303
N-benzyl-2-(pyridin-4-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 44279583

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The IUPAC name of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene (CID 158117181) is bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene.
What is the SMILES notation for bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The canonical SMILES for bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ccsc1C.Cc1ccsc1C.Cc1cncnc1.Cc1ncccn1.
What is the InChIKey of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
The InChIKey is FRDQTQJCXBSPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.3C6H7N.2C6H8S.3C5H6N2.16C2H6.2CH4/c1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;2*1-5-3-4-7-6(5)2;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-6-3-2-4-7-5;16*1-2;;/h2-6H,1H3;3*2-5H,1H3;2*3-4H,1-2H3;3*2-4H,1H3;16*1-2H3;2*1H4.
What are the key properties of bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene?
bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene has a molecular weight of 1391.48 g/mol, XLogP of 30.94, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethylthiophene);ethane;methane;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;toluene is sourced from PubChem (CID 158117181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).