1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene

C114H156N6OS — CID 158058270

IUPAC1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene
SMILESCC1CCC(C)CC1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2cc(C)ccc2c1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.[H][H]
InChIInChI=1S/C12H12.3C10H14.2C9H12.C8H16.C8H10.2C7H9N.2C6H8N2.C6H8O.C6H8S.H2/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;2*1-7-5-8(2)10(4)9(3)6-7;1-7-5-6-8(2)10(4)9(7)3;2*1-7-4-5-8(2)9(3)6-7;2*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5;2*1-5-3-4-6(2)7-5;/h3-8H,1-2H3;3*5-6H,1-4H3;2*4-6H,1-3H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3;1H
InChIKeyFKIJZXRGNYJFDA-UHFFFAOYSA-N
MW1658.61 g/mol
LogP32.67
Rot. Bonds

About 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene

1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene (PubChem CID 158058270) has the molecular formula C114H156N6OS and a molecular weight of 1658.61 g/mol. Its IUPAC name is 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene.

Molecular Properties

Compound Name1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene
PubChem CID158058270
Molecular FormulaC114H156N6OS
Molecular Weight1658.61 g/mol
Exact Mass1657.21
IUPAC Name1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene
SMILESCC1CCC(C)CC1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2cc(C)ccc2c1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.[H][H]
InChIInChI=1S/C12H12.3C10H14.2C9H12.C8H16.C8H10.2C7H9N.2C6H8N2.C6H8O.C6H8S.H2/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;2*1-7-5-8(2)10(4)9(3)6-7;1-7-5-6-8(2)10(4)9(7)3;2*1-7-4-5-8(2)9(3)6-7;2*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5;2*1-5-3-4-6(2)7-5;/h3-8H,1-2H3;3*5-6H,1-4H3;2*4-6H,1-3H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3;1H
InChIKeyFKIJZXRGNYJFDA-UHFFFAOYSA-N
XLogP32.67
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001658.61
LogP ≤ 532.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene with MolForge

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Related Compounds

2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 155096713
2-Dibenzofuran-2-yl-4-(4-fluorophenyl)-6-[2-(2-pyridin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 156341436
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
5,21-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,12,17(22),18,20-nonaene;N-phenyl-1-(3-pyridin-2-ylphenyl)ethanimine;N-phenyl-1-(3-pyridin-2-ylphenyl)methanimine;N-phenyl-1-(5-pyridin-2-ylthiophen-3-yl)methanimine;9-pyridin-2-yl-5,6-dihydrobenzo[h]quinoline;2-(4-pyridin-2-ylfuran-2-yl)pyridine;2-(3-pyridin-2-ylphenyl)pyridine;2-[3-pyridin-2-yl-5-(trifluoromethyl)phenyl]pyrimidine
CID 157645742
4-(3-Dibenzofuran-4-ylphenyl)-2-(3-dibenzothiophen-4-ylphenyl)pyrimidine
CID 71273300
4-(3-Dibenzofuran-4-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)pyrimidine
CID 71273303
4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine
CID 90076209
6-[2-[8-([1]Benzothiolo[3,2-c]pyridin-8-yl)dibenzofuran-2-yl]pyrimidin-4-yl]-[1]benzothiolo[2,3-c]pyridine
CID 90250523
6-[7-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245376
4-[4-(6-Methylanthracen-2-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345616
4-[4-(10-Methylanthracen-1-yl)-2,5-dioctylphenyl]-6-(4-methyl-2,5-dioctylphenyl)-2-(10-oxa-14-thiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)pyrimidine
CID 118345636

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene?
The IUPAC name of 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene (CID 158058270) is 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene.
What is the SMILES notation for 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene?
The canonical SMILES for 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene is CC1CCC(C)CC1.Cc1cc(C)c(C)c(C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1.Cc1ccc(C)c(C)c1C.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)o1.Cc1ccc(C)s1.Cc1ccc2cc(C)ccc2c1.Cc1cnc(C)nc1.Cc1cnc(C)nc1.[H][H].
What is the InChIKey of 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene?
The InChIKey is FKIJZXRGNYJFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.3C10H14.2C9H12.C8H16.C8H10.2C7H9N.2C6H8N2.C6H8O.C6H8S.H2/c1-9-3-5-12-8-10(2)4-6-11(12)7-9;2*1-7-5-8(2)10(4)9(3)6-7;1-7-5-6-8(2)10(4)9(7)3;2*1-7-4-5-8(2)9(3)6-7;2*1-7-3-5-8(2)6-4-7;2*1-6-3-4-7(2)8-5-6;2*1-5-3-7-6(2)8-4-5;2*1-5-3-4-6(2)7-5;/h3-8H,1-2H3;3*5-6H,1-4H3;2*4-6H,1-3H3;7-8H,3-6H2,1-2H3;3-6H,1-2H3;2*3-5H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3;1H.
What are the key properties of 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene?
1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene has a molecular weight of 1658.61 g/mol, XLogP of 32.67, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexane;2,5-dimethylfuran;2,6-dimethylnaphthalene;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,5-dimethylthiophene;molecular hydrogen;1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene);bis(1,2,4-trimethylbenzene);1,4-xylene is sourced from PubChem (CID 158058270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).