1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene

C72H95FN2 — CID 158654233

IUPAC1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(F)cc1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1cc(C)cc(C#N)c1
InChIInChI=1S/C15H24.2C11H16.C10H14.C9H6N2.C9H12.C7H7F/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-7-5-8(2)10(4)9(3)6-7;1-7-3-8(6-10)5-9(4-7)11-2;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(8)5-3-6/h8-10H,1-7H3;2*5-8H,1-4H3;5-6H,1-4H3;3-5H,1H3;4-6H,1-3H3;2-5H,1H3
InChIKeyIBXVYMAWQKSNFT-UHFFFAOYSA-N
MW1007.56 g/mol
LogP21.26
Rot. Bonds

About 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene

1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene (PubChem CID 158654233) has the molecular formula C72H95FN2 and a molecular weight of 1007.56 g/mol. Its IUPAC name is 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene.

Molecular Properties

Compound Name1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene
PubChem CID158654233
Molecular FormulaC72H95FN2
Molecular Weight1007.56 g/mol
Exact Mass1006.75
IUPAC Name1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(F)cc1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1cc(C)cc(C#N)c1
InChIInChI=1S/C15H24.2C11H16.C10H14.C9H6N2.C9H12.C7H7F/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-7-5-8(2)10(4)9(3)6-7;1-7-3-8(6-10)5-9(4-7)11-2;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(8)5-3-6/h8-10H,1-7H3;2*5-8H,1-4H3;5-6H,1-4H3;3-5H,1H3;4-6H,1-3H3;2-5H,1H3
InChIKeyIBXVYMAWQKSNFT-UHFFFAOYSA-N
XLogP21.26
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.56
LogP ≤ 521.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene 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

1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene
CID 158267653
3-isocyano-5-methylbenzonitrile
CID 58369567
1-tert-butyl-2,4-diphenylbenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-isocyanobenzene;1-tert-butyl-4-isocyanobenzene;3-tert-butyl-5-isocyanobenzonitrile;bis(1-(4-tert-butylphenyl)naphthalene);1-tert-butyl-4-phenylnaphthalene;2-(4-tert-butylphenyl)naphthalene;9-(4-tert-butylphenyl)phenanthrene
CID 158656637
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-2-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-methyl-3,5-di(propan-2-yl)benzene;2-methyl-1,3-di(propan-2-yl)benzene;1,2,3,5-tetramethylbenzene;1,2,3-trimethylbenzene;1,3,5-trimethylbenzene
CID 161417547
3-[9-(2-tert-butylphenyl)-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 169284741
4-tert-butyl-1,2-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-difluoro-2,5-dimethylbenzene;2-isocyano-1,4-dimethylbenzene;methane
CID 159820508
5-tert-butyl-1,3-difluoro-2-methylbenzene;4-tert-butyl-1,2-dimethylbenzene;5-tert-butyl-1-fluoro-2,3-dimethylbenzene;4-tert-butyl-2-fluoro-1-methylbenzene;5-tert-butyl-1-isocyano-2,3-dimethylbenzene;4-tert-butyl-2-isocyano-1-methylbenzene;1-tert-butyl-4-methylbenzene
CID 161458032
1-tert-butyl-2-methylbenzene;2,4-ditert-butyl-1-methylbenzene;1,4-dimethyl-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;1,2,3,5-tetramethylbenzene;tetramethylsilane;toluene;triethyl(methyl)silane;1,2,4-trimethylbenzene;1,2-xylene;1,4-xylene
CID 165007689
8-N,23-N-bis(4-tert-butylphenyl)-8-N,23-N-bis(4-fluorophenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine;4-(4-tert-butyl-N-[23-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaen-8-yl]anilino)benzonitrile;23-N-(4-methylphenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-8-N-(4-trimethylsilylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
CID 159051381
1,2,3,5-tetramethylbenzene;1,2,4,5-tetramethylbenzene;toluene;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 159639769
4-(4-cyano-N-[23-(4-isocyano-N-(4-isocyanophenyl)anilino)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaen-9-yl]anilino)benzonitrile;9-N-(2-methylphenyl)-9-N,23-N-diphenyl-23-N-[2-(trifluoromethyl)phenyl]-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N-(4-methylphenyl)-9-N,23-N-diphenyl-23-N-[4-(trifluoromethyl)phenyl]-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine;9-N,9-N,23-N,23-N-tetrakis(4-fluorophenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.021,26]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-9,23-diamine
CID 162225364

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene?
The IUPAC name of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene (CID 158654233) is 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene.
What is the SMILES notation for 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene?
The canonical SMILES for 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C)c(C)c(C)c1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c(C)c1.Cc1ccc(F)cc1.Cc1ccccc1C(C)(C)C.[C-]#[N+]c1cc(C)cc(C#N)c1.
What is the InChIKey of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene?
The InChIKey is IBXVYMAWQKSNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.2C11H16.C10H14.C9H6N2.C9H12.C7H7F/c1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-7-5-8(2)10(4)9(3)6-7;1-7-3-8(6-10)5-9(4-7)11-2;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(8)5-3-6/h8-10H,1-7H3;2*5-8H,1-4H3;5-6H,1-4H3;3-5H,1H3;4-6H,1-3H3;2-5H,1H3.
What are the key properties of 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene?
1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene has a molecular weight of 1007.56 g/mol, XLogP of 21.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;1,3-ditert-butyl-5-methylbenzene;1-fluoro-4-methylbenzene;3-isocyano-5-methylbenzonitrile;1,2,3,5-tetramethylbenzene;1,2,4-trimethylbenzene is sourced from PubChem (CID 158654233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).