carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene

C38H46Fe — CID 162297288

IUPACcarbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene
SMILESCC1C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)C1c1ccccc1.CC1CCCC1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C30H28.C6H12.2CH3.Fe/c1-22-27(23-14-6-2-7-15-23)29(25-18-10-4-11-19-25)30(26-20-12-5-13-21-26)28(22)24-16-8-3-9-17-24;1-6-4-2-3-5-6;;;/h2-22,27-30H,1H3;6H,2-5H2,1H3;2*1H3;/q;;2*-1;+2
InChIKeyGNNBQIFRNGJZKV-UHFFFAOYSA-N
MW558.63 g/mol
LogP10.87
Rot. Bonds4

About carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene

carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene (PubChem CID 162297288) has the molecular formula C38H46Fe and a molecular weight of 558.63 g/mol. Its IUPAC name is carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene.

Molecular Properties

Compound Namecarbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene
PubChem CID162297288
Molecular FormulaC38H46Fe
Molecular Weight558.63 g/mol
Exact Mass558.29
IUPAC Namecarbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene
SMILESCC1C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)C1c1ccccc1.CC1CCCC1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C30H28.C6H12.2CH3.Fe/c1-22-27(23-14-6-2-7-15-23)29(25-18-10-4-11-19-25)30(26-20-12-5-13-21-26)28(22)24-16-8-3-9-17-24;1-6-4-2-3-5-6;;;/h2-22,27-30H,1H3;6H,2-5H2,1H3;2*1H3;/q;;2*-1;+2
InChIKeyGNNBQIFRNGJZKV-UHFFFAOYSA-N
XLogP10.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.63
LogP ≤ 510.87
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'}

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Related Compounds

9,10-diphenyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 140505234
8-methyl-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 123348757
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
benzoic acid;methylcyclopentane
CID 68907828
2-methyl-3-phenylcyclopropan-1-ol
CID 100919927
ethane;methylcyclopentane;trifluoromethylbenzene
CID 143867816
carbanide;cyclopentyl(diphenyl)phosphane;iron(2+);methylcyclopentane
CID 162297451
methylcyclopentane
CID 7296
methylcyclohexane;1-phenylpiperidine
CID 174582589
cyclohexene;methylcyclohexane;toluene
CID 158972627
methylcyclohexane;prop-2-enoxybenzene
CID 144583061
cyclopentylbenzene;iron
CID 158512704

Frequently Asked Questions

What is the IUPAC name of carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene?
The IUPAC name of carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene (CID 162297288) is carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene.
What is the SMILES notation for carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene?
The canonical SMILES for carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene is CC1C(c2ccccc2)C(c2ccccc2)C(c2ccccc2)C1c1ccccc1.CC1CCCC1.[CH3-].[CH3-].[Fe+2].
What is the InChIKey of carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene?
The InChIKey is GNNBQIFRNGJZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28.C6H12.2CH3.Fe/c1-22-27(23-14-6-2-7-15-23)29(25-18-10-4-11-19-25)30(26-20-12-5-13-21-26)28(22)24-16-8-3-9-17-24;1-6-4-2-3-5-6;;;/h2-22,27-30H,1H3;6H,2-5H2,1H3;2*1H3;/q;;2*-1;+2.
What are the key properties of carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene?
carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene has a molecular weight of 558.63 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iron(2+);methylcyclopentane;(2-methyl-3,4,5-triphenylcyclopentyl)benzene is sourced from PubChem (CID 162297288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).