ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)

C230H339N13S3 — CID 159161872

About ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)

ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline) (PubChem CID 159161872) has the molecular formula C230H339N13S3 and a molecular weight of 3382.53 g/mol. Its IUPAC name is ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline).

Molecular Properties

• Compound Name: ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)
• PubChem CID: 159161872
• Molecular Formula: C230H339N13S3
• Molecular Weight: 3382.53 g/mol
• Exact Mass: 3379.61
• IUPAC Name: ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)
• SMILES: C/C=C/c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CCc1ccccc1.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1cc[nH]c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2ccccc2c1.Cc1cccc(N(C)C)c1.Cc1cccc(N(C)C)c1.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]ccc12.Cc1cccc2c1CCCC2.Cc1cccc2ccccc12.Cc1ccccc1.Cc1cccnc1.Cc1cccs1.Cc1ccnc2ccccc12.Cc1ccsc1.Cc1cnc2ccccc2n1.Cc1csc2ccccc12
• InChI: InChI=1S/C11H14.2C11H10.C10H9N.C9H8N2.6C9H9N.2C9H13N.C9H8S.C9H10.C8H10.C7H8.C6H7N.C6H8.C5H7N.2C5H6S.23C2H6/c2*1-9-5-4-7-10-6-2-3-8-11(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;1-7-6-10-8-4-2-3-5-9(8)11-7;2*1-7-2-3-9-8(6-7)4-5-10-9;2*1-7-3-2-4-9-8(7)5-6-10-9;2*1-7-6-10-9-5-3-2-4-8(7)9;2*1-8-5-4-6-9(7-8)10(2)3;1-7-6-10-9-5-3-2-4-8(7)9;1-2-6-9-7-4-3-5-8-9;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;2*1-5-2-3-6-4-5;1-5-3-2-4-6-5;23*1-2/h4-5,7H,2-3,6,8H2,1H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;6*2-6,10H,1H3;2*4-7H,1-3H3;2-6H,1H3;2-8H,1H3;3-7H,2H2,1H3;2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;23*1-2H3/b;;;;;;;;;;;;;;6-2+
• InChIKey: KKOXDONCXGZHBJ-YDCXVNMISA-N
• XLogP: 75.13
• TPSA: 168.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3382.53
LogP ≤ 5	75.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)?

The IUPAC name of ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline) (CID 159161872) is ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline).

What is the SMILES notation for ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)?

The canonical SMILES for ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline) is C/C=C/c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=CC=CC1.CCc1ccccc1.Cc1c[nH]c2ccccc12.Cc1c[nH]c2ccccc12.Cc1cc[nH]c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2[nH]ccc2c1.Cc1ccc2ccccc2c1.Cc1cccc(N(C)C)c1.Cc1cccc(N(C)C)c1.Cc1cccc2[nH]ccc12.Cc1cccc2[nH]ccc12.Cc1cccc2c1CCCC2.Cc1cccc2ccccc12.Cc1ccccc1.Cc1cccnc1.Cc1cccs1.Cc1ccnc2ccccc12.Cc1ccsc1.Cc1cnc2ccccc2n1.Cc1csc2ccccc12.

What is the InChIKey of ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)?

The InChIKey is KKOXDONCXGZHBJ-YDCXVNMISA-N. The full InChI is InChI=1S/C11H14.2C11H10.C10H9N.C9H8N2.6C9H9N.2C9H13N.C9H8S.C9H10.C8H10.C7H8.C6H7N.C6H8.C5H7N.2C5H6S.23C2H6/c2*1-9-5-4-7-10-6-2-3-8-11(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;1-7-6-10-8-4-2-3-5-9(8)11-7;2*1-7-2-3-9-8(6-7)4-5-10-9;2*1-7-3-2-4-9-8(7)5-6-10-9;2*1-7-6-10-9-5-3-2-4-8(7)9;2*1-8-5-4-6-9(7-8)10(2)3;1-7-6-10-9-5-3-2-4-8(7)9;1-2-6-9-7-4-3-5-8-9;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;1-6-3-2-4-7-5-6;1-6-4-2-3-5-6;2*1-5-2-3-6-4-5;1-5-3-2-4-6-5;23*1-2/h4-5,7H,2-3,6,8H2,1H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;6*2-6,10H,1H3;2*4-7H,1-3H3;2-6H,1H3;2-8H,1H3;3-7H,2H2,1H3;2-6H,1H3;2-5H,1H3;2-4H,5H2,1H3;2-4,6H,1H3;2*2-4H,1H3;23*1-2H3/b;;;;;;;;;;;;;;6-2+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.

What are the key properties of ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline)?

ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline) has a molecular weight of 3382.53 g/mol, XLogP of 75.13, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethylbenzene;3-methyl-1-benzothiophene;1-methylcyclopenta-1,3-diene;bis(3-methyl-1H-indole);bis(4-methyl-1H-indole);bis(5-methyl-1H-indole);1-methylnaphthalene;2-methylnaphthalene;3-methylpyridine;3-methyl-1H-pyrrole;4-methylquinoline;2-methylquinoxaline;5-methyl-1,2,3,4-tetrahydronaphthalene;2-methylthiophene;3-methylthiophene;[(E)-prop-1-enyl]benzene;toluene;bis(N,N,3-trimethylaniline) is sourced from PubChem (CID 159161872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).