ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline

C85H114N8S2 — CID 158387690

IUPACethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2s1.Cc1ccc2[nH]ncc2c1.Cc1ccc2ccccc2c1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncsc2c1.Cc1cccc2ccccc12.Cc1ccnc2ccccc12.Cc1ncc[nH]1
InChIInChI=1S/2C11H10.C10H9N.C9H8S.2C8H8N2.C8H7NS.C4H6N2.8C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-8-7(4-6)5-9-10-8;2*1-6-2-3-7-8(4-6)10-5-9-7;1-4-5-2-3-6-4;8*1-2/h2*2-8H,1H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3,(H,9,10);2-5H,1H3;2-3H,1H3,(H,5,6);8*1-2H3
InChIKeyGWOGTTPNBGEXIX-UHFFFAOYSA-N
MW1312.04 g/mol
LogP27.32
Rot. Bonds

About ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline

ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline (PubChem CID 158387690) has the molecular formula C85H114N8S2 and a molecular weight of 1312.04 g/mol. Its IUPAC name is ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline.

Molecular Properties

Compound Nameethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline
PubChem CID158387690
Molecular FormulaC85H114N8S2
Molecular Weight1312.04 g/mol
Exact Mass1310.86
IUPAC Nameethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2s1.Cc1ccc2[nH]ncc2c1.Cc1ccc2ccccc2c1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncsc2c1.Cc1cccc2ccccc12.Cc1ccnc2ccccc12.Cc1ncc[nH]1
InChIInChI=1S/2C11H10.C10H9N.C9H8S.2C8H8N2.C8H7NS.C4H6N2.8C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-8-7(4-6)5-9-10-8;2*1-6-2-3-7-8(4-6)10-5-9-7;1-4-5-2-3-6-4;8*1-2/h2*2-8H,1H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3,(H,9,10);2-5H,1H3;2-3H,1H3,(H,5,6);8*1-2H3
InChIKeyGWOGTTPNBGEXIX-UHFFFAOYSA-N
XLogP27.32
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.04
LogP ≤ 527.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline?
The IUPAC name of ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline (CID 158387690) is ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline.
What is the SMILES notation for ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline?
The canonical SMILES for ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline is CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2s1.Cc1ccc2[nH]ncc2c1.Cc1ccc2ccccc2c1.Cc1ccc2nc[nH]c2c1.Cc1ccc2ncsc2c1.Cc1cccc2ccccc12.Cc1ccnc2ccccc12.Cc1ncc[nH]1.
What is the InChIKey of ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline?
The InChIKey is GWOGTTPNBGEXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10.C10H9N.C9H8S.2C8H8N2.C8H7NS.C4H6N2.8C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-6-7-11-10-5-3-2-4-9(8)10;1-7-6-8-4-2-3-5-9(8)10-7;1-6-2-3-8-7(4-6)5-9-10-8;2*1-6-2-3-7-8(4-6)10-5-9-7;1-4-5-2-3-6-4;8*1-2/h2*2-8H,1H3;2-7H,1H3;2-6H,1H3;2*2-5H,1H3,(H,9,10);2-5H,1H3;2-3H,1H3,(H,5,6);8*1-2H3.
What are the key properties of ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline?
ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline has a molecular weight of 1312.04 g/mol, XLogP of 27.32, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-1H-benzimidazole;6-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1H-imidazole;5-methyl-1H-indazole;1-methylnaphthalene;2-methylnaphthalene;4-methylquinoline is sourced from PubChem (CID 158387690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).