[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron

C42H44FeP2-6 — CID 87241826

IUPAC[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
SMILESCc1ccccc1P(C[c-]1c(CP)c(-c2ccccc2)c(-c2ccccc2)c1C(C)(C)C)c1ccccc1C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C37H39P2.C5H5.Fe/c1-26-16-12-14-22-32(26)39(33-23-15-13-17-27(33)2)25-31-30(24-38)34(28-18-8-6-9-19-28)35(36(31)37(3,4)5)29-20-10-7-11-21-29;1-2-4-5-3-1;/h6-23H,24-25,38H2,1-5H3;1-5H;/q-1;-5;
InChIKeyMVCVMMHZFAVBAH-UHFFFAOYSA-N
MW666.61 g/mol
LogP11.06
Rot. Bonds7

About [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron

[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron (PubChem CID 87241826) has the molecular formula C42H44FeP2-6 and a molecular weight of 666.61 g/mol. Its IUPAC name is [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron.

Molecular Properties

Compound Name[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
PubChem CID87241826
Molecular FormulaC42H44FeP2-6
Molecular Weight666.61 g/mol
Exact Mass666.23
IUPAC Name[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
SMILESCc1ccccc1P(C[c-]1c(CP)c(-c2ccccc2)c(-c2ccccc2)c1C(C)(C)C)c1ccccc1C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1
InChIInChI=1S/C37H39P2.C5H5.Fe/c1-26-16-12-14-22-32(26)39(33-23-15-13-17-27(33)2)25-31-30(24-38)34(28-18-8-6-9-19-28)35(36(31)37(3,4)5)29-20-10-7-11-21-29;1-2-4-5-3-1;/h6-23H,24-25,38H2,1-5H3;1-5H;/q-1;-5;
InChIKeyMVCVMMHZFAVBAH-UHFFFAOYSA-N
XLogP11.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.61
LogP ≤ 511.06
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'}

Analyze [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron with MolForge

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

Launch Full Analysis

Related Compounds

[5-[bis(2-methylbutan-2-yl)phosphanylmethyl]cyclopenta-1,3-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron
CID 87241709
1-(4-tert-butylphenyl)-2,3,4,5,6-pentakis-phenylbenzene
CID 140865930
(2-methylphenyl)-[3-[(2-methylphenyl)-phenylphosphanyl]propyl]-phenylphosphane
CID 18962661
cyclopentane;ditert-butyl-[(3-phenylcyclopenta-2,4-dien-1-yl)methyl]phosphane;iron
CID 175050739
cyclopenta-2,4-dien-1-yl-bis(2-methylphenyl)phosphane;cyclopentyl-bis(2-methylphenyl)phosphane;iron
CID 87186633
1,2-diethyl-3,4,5,6-tetraphenylbenzene
CID 58012801
5-tert-butyl-2-ethyl-1-[(2-methylphenyl)methyl]-3-phenylindole
CID 129056104
1,1-bis[bis(2-methylphenyl)phosphanyl]butyl-bis(2-methylphenyl)phosphane
CID 90109790
bis(palladium);bis(tris(2-methylphenyl)phosphane)
CID 175817621
(4-methoxyphenyl)methyl-(2-methylphenyl)-phenylphosphane
CID 174887519
1,1'-biphenyl;1-tert-butyl-4-ethylbenzene
CID 142597809
1-ethyl-2,3,4,5-tetramethyl-6-phenylbenzene
CID 140985823

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The IUPAC name of [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron (CID 87241826) is [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron.
What is the SMILES notation for [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The canonical SMILES for [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron is Cc1ccccc1P(C[c-]1c(CP)c(-c2ccccc2)c(-c2ccccc2)c1C(C)(C)C)c1ccccc1C.[Fe].[cH-]1[cH-][cH-][cH-][cH-]1.
What is the InChIKey of [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
The InChIKey is MVCVMMHZFAVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39P2.C5H5.Fe/c1-26-16-12-14-22-32(26)39(33-23-15-13-17-27(33)2)25-31-30(24-38)34(28-18-8-6-9-19-28)35(36(31)37(3,4)5)29-20-10-7-11-21-29;1-2-4-5-3-1;/h6-23H,24-25,38H2,1-5H3;1-5H;/q-1;-5;.
What are the key properties of [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron?
[2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron has a molecular weight of 666.61 g/mol, XLogP of 11.06, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3,4-diphenyl-5-(phosphanylmethyl)cyclopenta-2,4-dien-1-yl]methyl-bis(2-methylphenyl)phosphane;cyclopentane;iron is sourced from PubChem (CID 87241826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).