acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane

C57H62Cl3NO9 — CID 158815113

IUPACacetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane
SMILESCC.CC.CC.CC.CC(=O)Cl.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1.[3H]C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H15NO3.C19H16O3.C8H4Cl2O2.C2H3ClO.4C2H6/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;9-7(11)5-1-2-6(4-3-5)8(10)12;1-2(3)4;4*1-2/h1-12,22-23H,(H,21,24);1-12,19-22H;1-4H;1H3;4*1-2H3/i;19T;;;;;;
InChIKeyIVEAYESSKAUZGB-GGIWQJKCSA-N
MW1013.49 g/mol
LogP14.69
Rot. Bonds7

About acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane

acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane (PubChem CID 158815113) has the molecular formula C57H62Cl3NO9 and a molecular weight of 1013.49 g/mol. Its IUPAC name is acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane.

Molecular Properties

Compound Nameacetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane
PubChem CID158815113
Molecular FormulaC57H62Cl3NO9
Molecular Weight1013.49 g/mol
Exact Mass1011.36
IUPAC Nameacetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane
SMILESCC.CC.CC.CC.CC(=O)Cl.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1.[3H]C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H15NO3.C19H16O3.C8H4Cl2O2.C2H3ClO.4C2H6/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;9-7(11)5-1-2-6(4-3-5)8(10)12;1-2(3)4;4*1-2/h1-12,22-23H,(H,21,24);1-12,19-22H;1-4H;1H3;4*1-2H3/i;19T;;;;;;
InChIKeyIVEAYESSKAUZGB-GGIWQJKCSA-N
XLogP14.69
TPSA181.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.49
LogP ≤ 514.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane?
The IUPAC name of acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane (CID 158815113) is acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane.
What is the SMILES notation for acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane?
The canonical SMILES for acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane is CC.CC.CC.CC.CC(=O)Cl.O=C(Cl)c1ccc(C(=O)Cl)cc1.O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1.[3H]C(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane?
The InChIKey is IVEAYESSKAUZGB-GGIWQJKCSA-N. The full InChI is InChI=1S/C20H15NO3.C19H16O3.C8H4Cl2O2.C2H3ClO.4C2H6/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24;20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;9-7(11)5-1-2-6(4-3-5)8(10)12;1-2(3)4;4*1-2/h1-12,22-23H,(H,21,24);1-12,19-22H;1-4H;1H3;4*1-2H3/i;19T;;;;;;.
What are the key properties of acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane?
acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane has a molecular weight of 1013.49 g/mol, XLogP of 14.69, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;benzene-1,4-dicarbonyl chloride;3,3-bis(4-hydroxyphenyl)-1H-indol-2-one;4-[bis(4-hydroxyphenyl)-tritiomethyl]phenol;ethane is sourced from PubChem (CID 158815113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).