1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)

C42H56FeO2P2 — CID 158000939

IUPAC1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)
SMILESCOc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccc[c-]2C(C)P(C2CCCCC2)C2CCCCC2)cc1C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C37H51O2P2.C5H5.Fe/c1-25-21-32(22-26(2)36(25)38-6)41(33-23-27(3)37(39-7)28(4)24-33)35-20-14-19-34(35)29(5)40(30-15-10-8-11-16-30)31-17-12-9-13-18-31;1-2-4-5-3-1;/h14,19-24,29-31H,8-13,15-18H2,1-7H3;1-5H;/q2*-1;+2
InChIKeyFDSNMSRIBDEPJX-UHFFFAOYSA-N
MW710.70 g/mol
LogP11.03
Rot. Bonds9

About 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)

1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+) (PubChem CID 158000939) has the molecular formula C42H56FeO2P2 and a molecular weight of 710.70 g/mol. Its IUPAC name is 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)
PubChem CID158000939
Molecular FormulaC42H56FeO2P2
Molecular Weight710.70 g/mol
Exact Mass710.31
IUPAC Name1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)
SMILESCOc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccc[c-]2C(C)P(C2CCCCC2)C2CCCCC2)cc1C.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C37H51O2P2.C5H5.Fe/c1-25-21-32(22-26(2)36(25)38-6)41(33-23-27(3)37(39-7)28(4)24-33)35-20-14-19-34(35)29(5)40(30-15-10-8-11-16-30)31-17-12-9-13-18-31;1-2-4-5-3-1;/h14,19-24,29-31H,8-13,15-18H2,1-7H3;1-5H;/q2*-1;+2
InChIKeyFDSNMSRIBDEPJX-UHFFFAOYSA-N
XLogP11.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+) (CID 158000939) is 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+) is COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccc[c-]2C(C)P(C2CCCCC2)C2CCCCC2)cc1C.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is FDSNMSRIBDEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51O2P2.C5H5.Fe/c1-25-21-32(22-26(2)36(25)38-6)41(33-23-27(3)37(39-7)28(4)24-33)35-20-14-19-34(35)29(5)40(30-15-10-8-11-16-30)31-17-12-9-13-18-31;1-2-4-5-3-1;/h14,19-24,29-31H,8-13,15-18H2,1-7H3;1-5H;/q2*-1;+2.
What are the key properties of 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+)?
1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 710.70 g/mol, XLogP of 11.03, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopenta-2,4-dien-1-yl]ethyl-dicyclohexylphosphane;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 158000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).