methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene

C70H102N6O2S2 — CID 158484046

IUPACmethane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
SMILESC.C.C.C.C.C.C.Cc1ccccc1.Cc1ccccc1.Cc1cccnc1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1ncccn1
InChIInChI=1S/2C7H8.4C6H7N.C5H6N2.2C5H6O.2C5H6S.7CH4/c2*1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;;;;;;;/h2*2-6H,1H3;4*2-5H,1H3;2-4H,1H3;4*2-4H,1H3;7*1H4
InChIKeyHHWHVOYGBCQHIT-UHFFFAOYSA-N
MW1123.76 g/mol
LogP22.08
Rot. Bonds

About methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene

methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene (PubChem CID 158484046) has the molecular formula C70H102N6O2S2 and a molecular weight of 1123.76 g/mol. Its IUPAC name is methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene.

Molecular Properties

Compound Namemethane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
PubChem CID158484046
Molecular FormulaC70H102N6O2S2
Molecular Weight1123.76 g/mol
Exact Mass1122.75
IUPAC Namemethane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
SMILESC.C.C.C.C.C.C.Cc1ccccc1.Cc1ccccc1.Cc1cccnc1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1ncccn1
InChIInChI=1S/2C7H8.4C6H7N.C5H6N2.2C5H6O.2C5H6S.7CH4/c2*1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;;;;;;;/h2*2-6H,1H3;4*2-5H,1H3;2-4H,1H3;4*2-4H,1H3;7*1H4
InChIKeyHHWHVOYGBCQHIT-UHFFFAOYSA-N
XLogP22.08
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001123.76
LogP ≤ 522.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(Furan-2-ylmethylsulfanyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbaldehyde
CID 132257729
2-[4-[4-[4,6-Bis(furan-2-yl)-1,3,5-triazin-2-yl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]-4,6-bis(furan-2-yl)-1,3,5-triazine;2-[4-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazine;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(trifluoromethyl)phenyl]-3,5-bis(trifluoromethyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine;2-[4-[4-[4,6-di(thiophen-3-yl)-1,3,5-triazin-2-yl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]-4,6-di(thiophen-3-yl)-1,3,5-triazine
CID 161280442
2,5-Dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);bis(2,6-dimethyl-1,2,3,4-tetrahydronaphthalene);2,5-dimethylthiophene;bis(1,2,3,7,8-pentamethylnaphthalene);1,2,3,4-tetramethylbenzene;1,2,3,5-tetramethylbenzene;2,6,7,8-tetramethyl-1,2,3,4-tetrahydronaphthalene
CID 157142278
1-Fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;2-methyl-4-propan-2-ylfuran;4-methyl-1-propan-2-ylimidazole;1-methyl-4-propan-2-ylpiperazine;2-methyl-4-propan-2-ylthiophene;1-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 157158020
1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,3-ditert-butylfuran;3,4-ditert-butylfuran;1,4-ditert-butylpyrazole;1,5-ditert-butylpyrazole;3,5-ditert-butylpyridazine;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,4-ditert-butyl-3H-pyrrole;3,5-ditert-butyl-2H-pyrrole;2,5-ditert-butyl-1,3-thiazole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
CID 157182796
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;4-propan-2-ylquinoline;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157299544
2,5-dimethyl-1H-pyrrole;ethane;methylcyclohexane;2-methylfuran;4-methylmorpholine;4-methylpiperidine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene
CID 157353944
2-Methyl-5-(4-propan-2-ylphenyl)pyrimidine;tris(5-methyl-2-(4-propan-2-ylphenyl)pyrimidine);1-phenyl-4-propan-2-ylbenzene;3-(3-propan-2-ylphenyl)furan;2-(4-propan-2-ylphenyl)pyrazine;2-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;2-(4-propan-2-ylphenyl)-1,3-thiazole;2-(3-propan-2-ylphenyl)thiophene;3-(3-propan-2-ylphenyl)thiophene
CID 157462105
cumene;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;3-propan-2-yl-1H-pyrrole;2-propan-2-ylthiophene;3-propan-2-ylthiophene
CID 157482357
2-Propan-2-ylfuran;6-propan-2-ylpyridin-2-amine;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
CID 157492210
2-Tert-butylfuran;3-tert-butylfuran;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butylthiophene;3-tert-butylthiophene;ethane
CID 157547111
N'-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboximidamide;methane;(5Z)-5-[[2-[[4-[2-(2-methoxyethoxy)ethylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione
CID 157607922

Frequently Asked Questions

What is the IUPAC name of methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The IUPAC name of methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene (CID 158484046) is methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene.
What is the SMILES notation for methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The canonical SMILES for methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene is C.C.C.C.C.C.C.Cc1ccccc1.Cc1ccccc1.Cc1cccnc1.Cc1cccnc1.Cc1ccco1.Cc1cccs1.Cc1ccncc1.Cc1ccncc1.Cc1ccoc1.Cc1ccsc1.Cc1ncccn1.
What is the InChIKey of methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
The InChIKey is HHWHVOYGBCQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H8.4C6H7N.C5H6N2.2C5H6O.2C5H6S.7CH4/c2*1-7-5-3-2-4-6-7;2*1-6-2-4-7-5-3-6;2*1-6-3-2-4-7-5-6;1-5-6-3-2-4-7-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;1-5-3-2-4-6-5;;;;;;;/h2*2-6H,1H3;4*2-5H,1H3;2-4H,1H3;4*2-4H,1H3;7*1H4.
What are the key properties of methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene?
methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene has a molecular weight of 1123.76 g/mol, XLogP of 22.08, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylfuran;3-methylfuran;bis(3-methylpyridine);bis(4-methylpyridine);2-methylpyrimidine;2-methylthiophene;3-methylthiophene;toluene is sourced from PubChem (CID 158484046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).