CID 54768655

C42H51FeNO10+2 — CID 54768655

IUPAC—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(OCCCN(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H38NO3.C6H8O7.C5H5.Fe/c1-7-28(23-11-8-9-12-23)29(24-13-17-26(18-14-24)34-22-10-21-32(5)6)25-15-19-27(20-16-25)35-30(33)31(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-4-5-3-1;/h8-9,11-20H,7,10,21-22H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-5H;/q;;;+2/b29-28+;;;
InChIKeyVDLYPAATDPIVBX-IAXIIBAVSA-N
MW785.71 g/mol
LogP6.36
Rot. Bonds15

About CID 54768655

CID 54768655 (PubChem CID 54768655) has the molecular formula C42H51FeNO10+2 and a molecular weight of 785.71 g/mol.

Molecular Properties

Compound NameCID 54768655
PubChem CID54768655
Molecular FormulaC42H51FeNO10+2
Molecular Weight785.71 g/mol
Exact Mass785.29
IUPAC Name—
SMILESCC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(OCCCN(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C31H38NO3.C6H8O7.C5H5.Fe/c1-7-28(23-11-8-9-12-23)29(24-13-17-26(18-14-24)34-22-10-21-32(5)6)25-15-19-27(20-16-25)35-30(33)31(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-4-5-3-1;/h8-9,11-20H,7,10,21-22H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-5H;/q;;;+2/b29-28+;;;
InChIKeyVDLYPAATDPIVBX-IAXIIBAVSA-N
XLogP6.36
TPSA170.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.71
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 11827476
CID 11827476
2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;methane
CID 159792063
CID 11353698
CID 11353698
CID 11365344
CID 11365344
CID 134982982
CID 134982982
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
N,N-diethyl-2-[4-[(Z)-1-(4-methoxyphenyl)-3,3-dimethyl-2-phenylbut-1-enyl]phenoxy]ethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 117067905
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846776

Frequently Asked Questions

What is the IUPAC name of CID 54768655?
The IUPAC name of CID 54768655 (CID 54768655) is not available.
What is the SMILES notation for CID 54768655?
The canonical SMILES for CID 54768655 is CC/C([C]1[CH][CH][CH][CH]1)=C(/c1ccc(OCCCN(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 54768655?
The InChIKey is VDLYPAATDPIVBX-IAXIIBAVSA-N. The full InChI is InChI=1S/C31H38NO3.C6H8O7.C5H5.Fe/c1-7-28(23-11-8-9-12-23)29(24-13-17-26(18-14-24)34-22-10-21-32(5)6)25-15-19-27(20-16-25)35-30(33)31(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-4-5-3-1;/h8-9,11-20H,7,10,21-22H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1-5H;/q;;;+2/b29-28+;;;.
What are the key properties of CID 54768655?
CID 54768655 has a molecular weight of 785.71 g/mol, XLogP of 6.36, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54768655 is sourced from PubChem (CID 54768655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).