1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene

C89H135NOS — CID 158832857

IUPAC1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.c1ccc2ccccc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C16H18.C13H12.C10H8.2C7H8.C6H7N.C4H4O.C4H4S.11C2H6/c1-12-4-7-15(8-5-12)11-16-9-6-13(2)14(3)10-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;2*1-2-4-5-3-1;11*1-2/h4-10H,11H2,1-3H3;2-10H,1H3;1-8H;2*2-6H,1H3;2-5H,1H3;2*1-4H;11*1-2H3
InChIKeyIXGOCKLBMOWVRB-UHFFFAOYSA-N
MW1267.13 g/mol
LogP30.40
Rot. Bonds3

About 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene

1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene (PubChem CID 158832857) has the molecular formula C89H135NOS and a molecular weight of 1267.13 g/mol. Its IUPAC name is 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene.

Molecular Properties

Compound Name1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
PubChem CID158832857
Molecular FormulaC89H135NOS
Molecular Weight1267.13 g/mol
Exact Mass1266.03
IUPAC Name1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.c1ccc2ccccc2c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C16H18.C13H12.C10H8.2C7H8.C6H7N.C4H4O.C4H4S.11C2H6/c1-12-4-7-15(8-5-12)11-16-9-6-13(2)14(3)10-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;2*1-2-4-5-3-1;11*1-2/h4-10H,11H2,1-3H3;2-10H,1H3;1-8H;2*2-6H,1H3;2-5H,1H3;2*1-4H;11*1-2H3
InChIKeyIXGOCKLBMOWVRB-UHFFFAOYSA-N
XLogP30.40
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.13
LogP ≤ 530.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
bis(1,2-dimethylcyclopenta-1,3-diene);2,3-dimethylpyridine;2,3-dimethylthiophene;2,3-dimethyl-5-(trifluoromethyl)furan;1,2,4-trimethylcyclopenta-1,3-diene;bis(2,4,5-trimethyl-3H-pyrrole);1,2-xylene
CID 157623286
2-Amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 158228785
2-Amino-4-(furan-3-yl)benzonitrile;2-amino-4-naphthalen-1-ylbenzonitrile;2-amino-4-pyridin-3-ylbenzonitrile;2-amino-4-thiophen-3-ylbenzonitrile;2-amino-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 160523100
2-[2-[2-(9-Naphthalen-2-ylanthracen-1-yl)furan-3-yl]thiophen-3-yl]-3-pyridin-3-ylpyridine
CID 53698269
2-[7-(9H-fluoren-9-yl)-2-(furan-2-yl)-8-methyl-3-thiophen-2-ylnaphthalen-1-yl]pyridine
CID 53850286
2-[8-(Furan-2-yl)-3-pyridin-2-yl-2-thiophen-2-ylnaphthalen-1-yl]quinoline
CID 54326698
3-[4-(14-Dibenzothiophen-4-yl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-15-yl)phenyl]pyridine
CID 89516515
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine
CID 118477892
2-Dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-5,6-dihydronaphthalen-2-yl]pyridine
CID 118477925
2-Dibenzofuran-4-yl-5-[6-(6-dibenzothiophen-4-yl-3-pyridinyl)naphthalen-2-yl]pyridine
CID 118477935
5-Dibenzothiophen-2-yl-2-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
CID 118944288

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene?
The IUPAC name of 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene (CID 158832857) is 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene.
What is the SMILES notation for 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene?
The canonical SMILES for 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(Cc2ccc(C)c(C)c2)cc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccn1.c1ccc2ccccc2c1.c1ccoc1.c1ccsc1.
What is the InChIKey of 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene?
The InChIKey is IXGOCKLBMOWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C13H12.C10H8.2C7H8.C6H7N.C4H4O.C4H4S.11C2H6/c1-12-4-7-15(8-5-12)11-16-9-6-13(2)14(3)10-16;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;2*1-2-4-5-3-1;11*1-2/h4-10H,11H2,1-3H3;2-10H,1H3;1-8H;2*2-6H,1H3;2-5H,1H3;2*1-4H;11*1-2H3.
What are the key properties of 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene?
1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene has a molecular weight of 1267.13 g/mol, XLogP of 30.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-[(4-methylphenyl)methyl]benzene;ethane;furan;1-methyl-4-phenylbenzene;2-methylpyridine;naphthalene;thiophene;toluene is sourced from PubChem (CID 158832857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).