cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron

C33H28F6FeNOP — CID 171370030

IUPACcyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron
SMILESC1=CCC=C1.O=C(NC(CP(c1ccccc1)c1ccccc1)C1=CC=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe]
InChIInChI=1S/C28H22F6NOP.C5H6.Fe/c29-27(30,31)21-15-20(16-22(17-21)28(32,33)34)26(36)35-25(19-9-7-8-10-19)18-37(23-11-3-1-4-12-23)24-13-5-2-6-14-24;1-2-4-5-3-1;/h1-9,11-17,25H,10,18H2,(H,35,36);1-4H,5H2;
InChIKeyRFIPCNOCXJRDJZ-UHFFFAOYSA-N
MW655.40 g/mol
LogP8.34
Rot. Bonds7

About cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron

cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron (PubChem CID 171370030) has the molecular formula C33H28F6FeNOP and a molecular weight of 655.40 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron.

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron
PubChem CID171370030
Molecular FormulaC33H28F6FeNOP
Molecular Weight655.40 g/mol
Exact Mass655.12
IUPAC Namecyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron
SMILESC1=CCC=C1.O=C(NC(CP(c1ccccc1)c1ccccc1)C1=CC=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe]
InChIInChI=1S/C28H22F6NOP.C5H6.Fe/c29-27(30,31)21-15-20(16-22(17-21)28(32,33)34)26(36)35-25(19-9-7-8-10-19)18-37(23-11-3-1-4-12-23)24-13-5-2-6-14-24;1-2-4-5-3-1;/h1-9,11-17,25H,10,18H2,(H,35,36);1-4H,5H2;
InChIKeyRFIPCNOCXJRDJZ-UHFFFAOYSA-N
XLogP8.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.40
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 46862584
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propyl]-methyl-diphenylphosphanium
CID 162539902
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3S)-1-diphenylphosphanyl-3-methylpentan-2-yl]thiourea
CID 102503068
N-[(2S)-1-[bromo(triphenyl)-λ5-phosphanyl]-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164679353
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-3-methylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164678424
diethyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]propanedioate
CID 33240327
N-[(2S)-1-(bromo-methyl-diphenyl-λ5-phosphanyl)-4-methylpentan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 164676856
N-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]benzamide
CID 154702963
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
N-[(2S)-1-amino-3,3-dimethylbutan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 129289013
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
CID 162539906
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-diphenylphosphanylbutan-2-yl]thiourea
CID 146012597

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron?
The IUPAC name of cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron (CID 171370030) is cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron.
What is the SMILES notation for cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron?
The canonical SMILES for cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron is C1=CCC=C1.O=C(NC(CP(c1ccccc1)c1ccccc1)C1=CC=CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Fe].
What is the InChIKey of cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron?
The InChIKey is RFIPCNOCXJRDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6NOP.C5H6.Fe/c29-27(30,31)21-15-20(16-22(17-21)28(32,33)34)26(36)35-25(19-9-7-8-10-19)18-37(23-11-3-1-4-12-23)24-13-5-2-6-14-24;1-2-4-5-3-1;/h1-9,11-17,25H,10,18H2,(H,35,36);1-4H,5H2;.
What are the key properties of cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron?
cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron has a molecular weight of 655.40 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-(1-cyclopenta-1,3-dien-1-yl-2-diphenylphosphanylethyl)-3,5-bis(trifluoromethyl)benzamide;iron is sourced from PubChem (CID 171370030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).