2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene

C117H117N3O2S2 — CID 157058591

IUPAC2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene
SMILESCc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc2c(c1)c1cc3c4ccccc4n(C)c3cc1n2C.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(C)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C21H18N2.2C13H10O.2C13H10S.C10H14.C9H13N.C9H12.2C8H10/c1-13-8-9-19-15(10-13)17-11-16-14-6-4-5-7-18(14)22(2)20(16)12-21(17)23(19)3;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-7-5-9(3)10(4)6-8(7)2;1-8-4-6-9(7-5-8)10(2)3;1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h4-12H,1-3H3;4*2-8H,1H3;5-6H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;2*3-6H,1-2H3
InChIKeyABAXGYRWISMREV-UHFFFAOYSA-N
MW1661.38 g/mol
LogP34.00
Rot. Bonds1

About 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene

2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene (PubChem CID 157058591) has the molecular formula C117H117N3O2S2 and a molecular weight of 1661.38 g/mol. Its IUPAC name is 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene
PubChem CID157058591
Molecular FormulaC117H117N3O2S2
Molecular Weight1661.38 g/mol
Exact Mass1659.86
IUPAC Name2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene
SMILESCc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc2c(c1)c1cc3c4ccccc4n(C)c3cc1n2C.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(C)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12
InChIInChI=1S/C21H18N2.2C13H10O.2C13H10S.C10H14.C9H13N.C9H12.2C8H10/c1-13-8-9-19-15(10-13)17-11-16-14-6-4-5-7-18(14)22(2)20(16)12-21(17)23(19)3;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-7-5-9(3)10(4)6-8(7)2;1-8-4-6-9(7-5-8)10(2)3;1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h4-12H,1-3H3;4*2-8H,1H3;5-6H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;2*3-6H,1-2H3
InChIKeyABAXGYRWISMREV-UHFFFAOYSA-N
XLogP34.00
TPSA39.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.38
LogP ≤ 534.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene 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

9-methylcarbazole;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 162012575
bis(1-methyldibenzofuran);bis(2-methyldibenzofuran);3-methyldibenzofuran;4-methyldibenzofuran;4-methyldibenzothiophene;toluene
CID 158769902
9-methylcarbazole;2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;2-methyl-9,9-diphenylfluorene;1-methyl-2-phenylbenzene;1-methyl-4-phenylbenzene;toluene;2,9,9-trimethylfluorene
CID 159801697
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
1,3-bis(3-methylphenyl)benzene;1,3-bis(4-methylphenyl)benzene;1,4-bis(4-methylphenyl)benzene;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;3,7-dimethyldibenzofuran;2,6-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene
CID 158098626
2,8-dimethyldibenzofuran;4,6-dimethyldibenzofuran;2,8-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;N,N-diphenyldibenzofuran-2-amine;N,N-diphenyldibenzofuran-4-amine;ethane
CID 157493417
1,8-dimethyldibenzofuran;2,6-dimethyldibenzofuran;2,8-dimethyldibenzofuran;1,8-dimethyldibenzothiophene;2,6-dimethyldibenzothiophene;2,7-dimethyldibenzothiophene;2,8-dimethyldibenzothiophene;3,6-dimethyldibenzothiophene;3,7-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;1-methyl-2-(2-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene;1-methyl-2-(4-methylphenyl)benzene;1-methyl-3-(3-methylphenyl)benzene;1-methyl-3-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)benzene;1,2-xylene;1,3-xylene;1,4-xylene
CID 161480425
2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene;2-(4-methylphenyl)dibenzofuran;4-(4-methylphenyl)dibenzofuran;2-(4-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene
CID 158418392
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
benzene;bis(dibenzofuran);bis(dibenzothiophene);ethane;tetrakis(9-methylcarbazole);toluene
CID 159524203
1-methyldibenzofuran;2-methyldibenzofuran;3-methyldibenzofuran;4-methyldibenzofuran;3-methyldibenzothiophene;4-methyldibenzothiophene;1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine;1-N-(4-methylphenyl)-1-N,4-N,4-N-trinaphthalen-2-ylbenzene-1,4-diamine
CID 158687855
1,9-dimethylcarbazole;2,9-dimethylcarbazole;3,9-dimethylcarbazole;4,9-dimethylcarbazole;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;4-methyldibenzothiophene
CID 162148469

Frequently Asked Questions

What is the IUPAC name of 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene?
The IUPAC name of 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene (CID 157058591) is 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene.
What is the SMILES notation for 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene?
The canonical SMILES for 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene is Cc1cc(C)c(C)cc1C.Cc1cc(C)cc(C)c1.Cc1ccc(C)cc1.Cc1ccc(N(C)C)cc1.Cc1ccc2c(c1)c1cc3c4ccccc4n(C)c3cc1n2C.Cc1ccc2oc3ccccc3c2c1.Cc1ccc2sc3ccccc3c2c1.Cc1cccc(C)c1.Cc1cccc2c1oc1ccccc12.Cc1cccc2c1sc1ccccc12.
What is the InChIKey of 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene?
The InChIKey is ABAXGYRWISMREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2.2C13H10O.2C13H10S.C10H14.C9H13N.C9H12.2C8H10/c1-13-8-9-19-15(10-13)17-11-16-14-6-4-5-7-18(14)22(2)20(16)12-21(17)23(19)3;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13;1-7-5-9(3)10(4)6-8(7)2;1-8-4-6-9(7-5-8)10(2)3;1-7-4-8(2)6-9(3)5-7;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7/h4-12H,1-3H3;4*2-8H,1H3;5-6H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;2*3-6H,1-2H3.
What are the key properties of 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene?
2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene has a molecular weight of 1661.38 g/mol, XLogP of 34.00, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldibenzofuran;4-methyldibenzofuran;2-methyldibenzothiophene;4-methyldibenzothiophene;1,2,4,5-tetramethylbenzene;N,N,4-trimethylaniline;1,3,5-trimethylbenzene;2,5,7-trimethylindolo[2,3-b]carbazole;1,3-xylene;1,4-xylene is sourced from PubChem (CID 157058591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).