(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)

C71H70FeO2P4 — CID 131732913

About (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)

(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+) (PubChem CID 131732913) has the molecular formula C71H70FeO2P4 and a molecular weight of 1135.08 g/mol. Its IUPAC name is (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+).

Molecular Properties

• Compound Name: (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)
• PubChem CID: 131732913
• Molecular Formula: C71H70FeO2P4
• Molecular Weight: 1135.08 g/mol
• Exact Mass: 1134.37
• IUPAC Name: (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)
• SMILES: CC(C)(C)[c-]1cc(P(c2ccccc2)c2ccccc2)c(P(c2ccccc2)c2ccccc2)c1.CC(C)(CCC1OCCCO1)[c-]1cc(P(c2ccccc2)c2ccccc2)c(P(c2ccccc2)c2ccccc2)c1.[Fe+2]
• InChI: InChI=1S/C38H39O2P2.C33H31P2.Fe/c1-38(2,25-24-37-39-26-15-27-40-37)30-28-35(41(31-16-7-3-8-17-31)32-18-9-4-10-19-32)36(29-30)42(33-20-11-5-12-21-33)34-22-13-6-14-23-34;1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;/h3-14,16-23,28-29,37H,15,24-27H2,1-2H3;4-25H,1-3H3;/q2*-1;+2
• InChIKey: LNQUXKGDUKDGDP-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.08
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)?

The IUPAC name of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+) (CID 131732913) is (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+).

What is the SMILES notation for (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)?

The canonical SMILES for (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+) is CC(C)(C)[c-]1cc(P(c2ccccc2)c2ccccc2)c(P(c2ccccc2)c2ccccc2)c1.CC(C)(CCC1OCCCO1)[c-]1cc(P(c2ccccc2)c2ccccc2)c(P(c2ccccc2)c2ccccc2)c1.[Fe+2].

What is the InChIKey of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)?

The InChIKey is LNQUXKGDUKDGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39O2P2.C33H31P2.Fe/c1-38(2,25-24-37-39-26-15-27-40-37)30-28-35(41(31-16-7-3-8-17-31)32-18-9-4-10-19-32)36(29-30)42(33-20-11-5-12-21-33)34-22-13-6-14-23-34;1-33(2,3)26-24-31(34(27-16-8-4-9-17-27)28-18-10-5-11-19-28)32(25-26)35(29-20-12-6-13-21-29)30-22-14-7-15-23-30;/h3-14,16-23,28-29,37H,15,24-27H2,1-2H3;4-25H,1-3H3;/q2*-1;+2.

What are the key properties of (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+)?

(3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+) has a molecular weight of 1135.08 g/mol, XLogP of 12.96, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butyl-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl)-diphenylphosphane;[3-[4-(1,3-dioxan-2-yl)-2-methylbutan-2-yl]-5-diphenylphosphanylcyclopenta-1,4-dien-1-yl]-diphenylphosphane;iron(2+) is sourced from PubChem (CID 131732913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).