1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)

C51H54Cl2O2Y2-2 — CID 159007370

IUPAC1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
SMILESCC.Oc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.[CH2-]CC.[CH2-]COc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.[Y].[Y]
InChIInChI=1S/C24H22ClO.C22H19ClO.C3H7.C2H6.2Y/c1-2-26-22-15-13-21(14-16-22)24(20-11-7-4-8-12-20)23(17-18-25)19-9-5-3-6-10-19;23-16-15-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)19-11-13-20(24)14-12-19;1-3-2;1-2;;/h3-16H,1-2,17-18H2;1-14,24H,15-16H2;1,3H2,2H3;1-2H3;;/q-1;;-1;;;/b24-23-;22-21-;;;;
InChIKeyZSSGICCKHXDGFE-OODOZNOXSA-N
MW947.71 g/mol
LogP14.72
Rot. Bonds12

About 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)

1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium) (PubChem CID 159007370) has the molecular formula C51H54Cl2O2Y2-2 and a molecular weight of 947.71 g/mol. Its IUPAC name is 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium).

Molecular Properties

Compound Name1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
PubChem CID159007370
Molecular FormulaC51H54Cl2O2Y2-2
Molecular Weight947.71 g/mol
Exact Mass946.16
IUPAC Name1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
SMILESCC.Oc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.[CH2-]CC.[CH2-]COc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.[Y].[Y]
InChIInChI=1S/C24H22ClO.C22H19ClO.C3H7.C2H6.2Y/c1-2-26-22-15-13-21(14-16-22)24(20-11-7-4-8-12-20)23(17-18-25)19-9-5-3-6-10-19;23-16-15-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)19-11-13-20(24)14-12-19;1-3-2;1-2;;/h3-16H,1-2,17-18H2;1-14,24H,15-16H2;1,3H2,2H3;1-2H3;;/q-1;;-1;;;/b24-23-;22-21-;;;;
InChIKeyZSSGICCKHXDGFE-OODOZNOXSA-N
XLogP14.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.71
LogP ≤ 514.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)?
The IUPAC name of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium) (CID 159007370) is 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium).
What is the SMILES notation for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)?
The canonical SMILES for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium) is CC.Oc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.[CH2-]CC.[CH2-]COc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.[Y].[Y].
What is the InChIKey of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)?
The InChIKey is ZSSGICCKHXDGFE-OODOZNOXSA-N. The full InChI is InChI=1S/C24H22ClO.C22H19ClO.C3H7.C2H6.2Y/c1-2-26-22-15-13-21(14-16-22)24(20-11-7-4-8-12-20)23(17-18-25)19-9-5-3-6-10-19;23-16-15-21(17-7-3-1-4-8-17)22(18-9-5-2-6-10-18)19-11-13-20(24)14-12-19;1-3-2;1-2;;/h3-16H,1-2,17-18H2;1-14,24H,15-16H2;1,3H2,2H3;1-2H3;;/q-1;;-1;;;/b24-23-;22-21-;;;;.
What are the key properties of 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)?
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium) has a molecular weight of 947.71 g/mol, XLogP of 14.72, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium) is sourced from PubChem (CID 159007370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).