ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane

C62H118N4O2 — CID 160774903

IUPACethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccccc1O.CCC.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C13H12N2.C8H8O2.C3H8.11C2H6.3CH4/c2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6(9)7-4-2-3-5-8(7)10;1-3-2;11*1-2;;;/h2*1-9H,(H3,14,15);2-5,10H,1H3;3H2,1-2H3;11*1-2H3;3*1H4
InChIKeyRZUWUFLKSJATME-UHFFFAOYSA-N
MW951.65 g/mol
LogP21.48
Rot. Bonds5

About ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane

ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane (PubChem CID 160774903) has the molecular formula C62H118N4O2 and a molecular weight of 951.65 g/mol. Its IUPAC name is ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane.

Molecular Properties

Compound Nameethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
PubChem CID160774903
Molecular FormulaC62H118N4O2
Molecular Weight951.65 g/mol
Exact Mass950.93
IUPAC Nameethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane
SMILESC.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccccc1O.CCC.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/2C13H12N2.C8H8O2.C3H8.11C2H6.3CH4/c2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6(9)7-4-2-3-5-8(7)10;1-3-2;11*1-2;;;/h2*1-9H,(H3,14,15);2-5,10H,1H3;3H2,1-2H3;11*1-2H3;3*1H4
InChIKeyRZUWUFLKSJATME-UHFFFAOYSA-N
XLogP21.48
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.65
LogP ≤ 521.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane?
The IUPAC name of ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane (CID 160774903) is ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane.
What is the SMILES notation for ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane?
The canonical SMILES for ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane is C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccccc1O.CCC.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane?
The InChIKey is RZUWUFLKSJATME-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N2.C8H8O2.C3H8.11C2H6.3CH4/c2*14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6(9)7-4-2-3-5-8(7)10;1-3-2;11*1-2;;;/h2*1-9H,(H3,14,15);2-5,10H,1H3;3H2,1-2H3;11*1-2H3;3*1H4.
What are the key properties of ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane?
ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane has a molecular weight of 951.65 g/mol, XLogP of 21.48, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-hydroxyphenyl)ethanone;methane;bis(4-phenylbenzenecarboximidamide);propane is sourced from PubChem (CID 160774903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).