cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron

C42H46FeN2P2-6 — CID 87343500

IUPACcyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron
SMILESCC(C)(C)P(C[c-]1c(CP(c2ccccn2)c2ccccn2)cc(-c2ccccc2)c1-c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C37H41N2P2.C5H5.Fe/c1-36(2,3)41(37(4,5)6)27-32-30(26-40(33-21-13-15-23-38-33)34-22-14-16-24-39-34)25-31(28-17-9-7-10-18-28)35(32)29-19-11-8-12-20-29;1-2-4-5-3-1;/h7-25H,26-27H2,1-6H3;1-5H;/q-1;-5;
InChIKeyCACFAHATNBZKIG-UHFFFAOYSA-N
MW696.64 g/mol
LogP11.14
Rot. Bonds8

About cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron

cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron (PubChem CID 87343500) has the molecular formula C42H46FeN2P2-6 and a molecular weight of 696.64 g/mol. Its IUPAC name is cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron.

Molecular Properties

Compound Namecyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron
PubChem CID87343500
Molecular FormulaC42H46FeN2P2-6
Molecular Weight696.64 g/mol
Exact Mass696.25
IUPAC Namecyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron
SMILESCC(C)(C)P(C[c-]1c(CP(c2ccccn2)c2ccccn2)cc(-c2ccccc2)c1-c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C37H41N2P2.C5H5.Fe/c1-36(2,3)41(37(4,5)6)27-32-30(26-40(33-21-13-15-23-38-33)34-22-14-16-24-39-34)25-31(28-17-9-7-10-18-28)35(32)29-19-11-8-12-20-29;1-2-4-5-3-1;/h7-25H,26-27H2,1-6H3;1-5H;/q-1;-5;
InChIKeyCACFAHATNBZKIG-UHFFFAOYSA-N
XLogP11.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.64
LogP ≤ 511.14
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'}

Analyze cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
The IUPAC name of cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron (CID 87343500) is cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron.
What is the SMILES notation for cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
The canonical SMILES for cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron is CC(C)(C)P(C[c-]1c(CP(c2ccccn2)c2ccccn2)cc(-c2ccccc2)c1-c1ccccc1)C(C)(C)C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
The InChIKey is CACFAHATNBZKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N2P2.C5H5.Fe/c1-36(2,3)41(37(4,5)6)27-32-30(26-40(33-21-13-15-23-38-33)34-22-14-16-24-39-34)25-31(28-17-9-7-10-18-28)35(32)29-19-11-8-12-20-29;1-2-4-5-3-1;/h7-25H,26-27H2,1-6H3;1-5H;/q-1;-5;.
What are the key properties of cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron?
cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron has a molecular weight of 696.64 g/mol, XLogP of 11.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;ditert-butyl-[[5-(dipyridin-2-ylphosphanylmethyl)-2,3-diphenylcyclopenta-2,4-dien-1-yl]methyl]phosphane;iron is sourced from PubChem (CID 87343500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).