ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron

C58H77FeP — CID 86583277

IUPACditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron
SMILESCC(C)(C)P(C1CCCC1)C(C)(C)C.Cc1cc(C)cc(C2C(c3cc(C)cc(C)c3)C(c3cc(C)cc(C)c3)C(c3cc(C)cc(C)c3)C2c2cc(C)cc(C)c2)c1.[Fe]
InChIInChI=1S/C45H50.C13H27P.Fe/c1-26-11-27(2)17-36(16-26)41-42(37-18-28(3)12-29(4)19-37)44(39-22-32(7)14-33(8)23-39)45(40-24-34(9)15-35(10)25-40)43(41)38-20-30(5)13-31(6)21-38;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h11-25,41-45H,1-10H3;11H,7-10H2,1-6H3;
InChIKeyREOASZKVUDDVQF-UHFFFAOYSA-N
MW861.07 g/mol
LogP17.01
Rot. Bonds6

About ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron

ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron (PubChem CID 86583277) has the molecular formula C58H77FeP and a molecular weight of 861.07 g/mol. Its IUPAC name is ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron.

Molecular Properties

Compound Nameditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron
PubChem CID86583277
Molecular FormulaC58H77FeP
Molecular Weight861.07 g/mol
Exact Mass860.51
IUPAC Nameditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron
SMILESCC(C)(C)P(C1CCCC1)C(C)(C)C.Cc1cc(C)cc(C2C(c3cc(C)cc(C)c3)C(c3cc(C)cc(C)c3)C(c3cc(C)cc(C)c3)C2c2cc(C)cc(C)c2)c1.[Fe]
InChIInChI=1S/C45H50.C13H27P.Fe/c1-26-11-27(2)17-36(16-26)41-42(37-18-28(3)12-29(4)19-37)44(39-22-32(7)14-33(8)23-39)45(40-24-34(9)15-35(10)25-40)43(41)38-20-30(5)13-31(6)21-38;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h11-25,41-45H,1-10H3;11H,7-10H2,1-6H3;
InChIKeyREOASZKVUDDVQF-UHFFFAOYSA-N
XLogP17.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.07
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron?
The IUPAC name of ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron (CID 86583277) is ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron.
What is the SMILES notation for ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron?
The canonical SMILES for ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron is CC(C)(C)P(C1CCCC1)C(C)(C)C.Cc1cc(C)cc(C2C(c3cc(C)cc(C)c3)C(c3cc(C)cc(C)c3)C(c3cc(C)cc(C)c3)C2c2cc(C)cc(C)c2)c1.[Fe].
What is the InChIKey of ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron?
The InChIKey is REOASZKVUDDVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50.C13H27P.Fe/c1-26-11-27(2)17-36(16-26)41-42(37-18-28(3)12-29(4)19-37)44(39-22-32(7)14-33(8)23-39)45(40-24-34(9)15-35(10)25-40)43(41)38-20-30(5)13-31(6)21-38;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h11-25,41-45H,1-10H3;11H,7-10H2,1-6H3;.
What are the key properties of ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron?
ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron has a molecular weight of 861.07 g/mol, XLogP of 17.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl(cyclopentyl)phosphane;1,3-dimethyl-5-[2,3,4,5-tetrakis(3,5-dimethylphenyl)cyclopentyl]benzene;iron is sourced from PubChem (CID 86583277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).