(4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene

C58H57N3O2S4 — CID 158503835

IUPAC(4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene
SMILESCCOc1ccc(C(=O)c2ccccc2)cc1.Cc1cc(-c2cccs2)sc1-c1cccs1.Cc1cccc(N)c1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.Cn1cccc1
InChIInChI=1S/C15H14O2.C13H11N.C13H10S3.C7H9N.C5H7N.C5H6S/c1-2-17-14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-8-12(10-4-2-6-14-10)16-13(9)11-5-3-7-15-11;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-6;1-5-2-3-6-4-5/h3-11H,2H2,1H3;2-9H,1H3;2-8H,1H3;2-5H,8H2,1H3;2-5H,1H3;2-4H,1H3
InChIKeyHKFPHSLUEQSJCW-UHFFFAOYSA-N
MW956.38 g/mol
LogP16.82
Rot. Bonds6

About (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene

(4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene (PubChem CID 158503835) has the molecular formula C58H57N3O2S4 and a molecular weight of 956.38 g/mol. Its IUPAC name is (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene.

Molecular Properties

Compound Name(4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene
PubChem CID158503835
Molecular FormulaC58H57N3O2S4
Molecular Weight956.38 g/mol
Exact Mass955.33
IUPAC Name(4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene
SMILESCCOc1ccc(C(=O)c2ccccc2)cc1.Cc1cc(-c2cccs2)sc1-c1cccs1.Cc1cccc(N)c1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.Cn1cccc1
InChIInChI=1S/C15H14O2.C13H11N.C13H10S3.C7H9N.C5H7N.C5H6S/c1-2-17-14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-8-12(10-4-2-6-14-10)16-13(9)11-5-3-7-15-11;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-6;1-5-2-3-6-4-5/h3-11H,2H2,1H3;2-9H,1H3;2-8H,1H3;2-5H,8H2,1H3;2-5H,1H3;2-4H,1H3
InChIKeyHKFPHSLUEQSJCW-UHFFFAOYSA-N
XLogP16.82
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.38
LogP ≤ 516.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene?
The IUPAC name of (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene (CID 158503835) is (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene.
What is the SMILES notation for (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene?
The canonical SMILES for (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene is CCOc1ccc(C(=O)c2ccccc2)cc1.Cc1cc(-c2cccs2)sc1-c1cccs1.Cc1cccc(N)c1.Cc1ccsc1.Cn1c2ccccc2c2ccccc21.Cn1cccc1.
What is the InChIKey of (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene?
The InChIKey is HKFPHSLUEQSJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2.C13H11N.C13H10S3.C7H9N.C5H7N.C5H6S/c1-2-17-14-10-8-13(9-11-14)15(16)12-6-4-3-5-7-12;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-8-12(10-4-2-6-14-10)16-13(9)11-5-3-7-15-11;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-6;1-5-2-3-6-4-5/h3-11H,2H2,1H3;2-9H,1H3;2-8H,1H3;2-5H,8H2,1H3;2-5H,1H3;2-4H,1H3.
What are the key properties of (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene?
(4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene has a molecular weight of 956.38 g/mol, XLogP of 16.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-phenylmethanone;3-methylaniline;9-methylcarbazole;3-methyl-2,5-dithiophen-2-ylthiophene;1-methylpyrrole;3-methylthiophene is sourced from PubChem (CID 158503835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).