[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron

C36H48FeP2-6 — CID 87241709

IUPAC[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
SMILESCCC(C)(C)P(C[c-]1cccc1CP(c1ccccc1C)c1ccccc1C)C(C)(C)CC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C31H43P2.C5H5.Fe/c1-9-30(5,6)33(31(7,8)10-2)23-27-19-15-18-26(27)22-32(28-20-13-11-16-24(28)3)29-21-14-12-17-25(29)4;1-2-4-5-3-1;/h11-21H,9-10,22-23H2,1-8H3;1-5H;/q-1;-5;
InChIKeyRNAQWTYEQYZIAV-UHFFFAOYSA-N
MW598.57 g/mol
LogP10.42
Rot. Bonds10

About [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron

[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron (PubChem CID 87241709) has the molecular formula C36H48FeP2-6 and a molecular weight of 598.57 g/mol. Its IUPAC name is [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron.

Molecular Properties

Compound Name[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
PubChem CID87241709
Molecular FormulaC36H48FeP2-6
Molecular Weight598.57 g/mol
Exact Mass598.26
IUPAC Name[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
SMILESCCC(C)(C)P(C[c-]1cccc1CP(c1ccccc1C)c1ccccc1C)C(C)(C)CC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C31H43P2.C5H5.Fe/c1-9-30(5,6)33(31(7,8)10-2)23-27-19-15-18-26(27)22-32(28-20-13-11-16-24(28)3)29-21-14-12-17-25(29)4;1-2-4-5-3-1;/h11-21H,9-10,22-23H2,1-8H3;1-5H;/q-1;-5;
InChIKeyRNAQWTYEQYZIAV-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
CID 87241826
cyclopentane;ditert-butyl-[2-(diphenylphosphanylmethyl)cyclopenta-2,4-dien-1-yl]phosphane;iron
CID 87228497
cyclopentane;1,5-dibutylcyclopenta-1,3-diene;iron
CID 173322079
1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane
CID 90109790
cyclopentane;(5-ethylcyclopenta-1,3-dien-1-yl)-diphenylphosphane;iron
CID 88769962
cyclopentane;1,5-dihexylcyclopenta-1,3-diene;iron
CID 173056293
cyclopenta-2,4-dien-1-yl-bis(2-methylphenyl)phosphane;cyclopentyl-bis(2-methylphenyl)phosphane;iron
CID 87186633
(2-methylphenyl)-[3-[(2-methylphenyl)-phenylphosphanyl]propyl]-phenylphosphane
CID 18962661
bis(palladium);bis(tris(2-methylphenyl)phosphane)
CID 175817621
benzyl-bis(2,3-dimethylphenyl)phosphane
CID 118892814
cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
CID 175050739
(4-methoxyphenyl)methyl-(2-methylphenyl)-phenylphosphane
CID 174887519

Frequently Asked Questions

What is the IUPAC name of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The IUPAC name of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron (CID 87241709) is [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron.
What is the SMILES notation for [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The canonical SMILES for [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron is CCC(C)(C)P(C[c-]1cccc1CP(c1ccccc1C)c1ccccc1C)C(C)(C)CC.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The InChIKey is RNAQWTYEQYZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43P2.C5H5.Fe/c1-9-30(5,6)33(31(7,8)10-2)23-27-19-15-18-26(27)22-32(28-20-13-11-16-24(28)3)29-21-14-12-17-25(29)4;1-2-4-5-3-1;/h11-21H,9-10,22-23H2,1-8H3;1-5H;/q-1;-5;.
What are the key properties of [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron has a molecular weight of 598.57 g/mol, XLogP of 10.42, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron is sourced from PubChem (CID 87241709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).