2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron

C40H42Cl2FeN2P+ — CID 58959076

IUPAC2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1/N=C1C(=N/CC[PH+](c2ccccc2)c2ccccc2)/c2cccc3cccc/1c23.Cl[Fe]Cl
InChIInChI=1S/C40H41N2P.2ClH.Fe/c1-39(2,3)33-24-15-25-34(40(4,5)6)38(33)42-37-32-23-14-17-28-16-13-22-31(35(28)32)36(37)41-26-27-43(29-18-9-7-10-19-29)30-20-11-8-12-21-30;;;/h7-25H,26-27H2,1-6H3;2*1H;/q;;;+2/p-1/b41-36+,42-37+;;;
InChIKeyDPWSJKRKWWZUSW-BJQFXWJXSA-M
MW708.52 g/mol
LogP10.60
Rot. Bonds6

About 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron

2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron (PubChem CID 58959076) has the molecular formula C40H42Cl2FeN2P+ and a molecular weight of 708.52 g/mol. Its IUPAC name is 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron.

Molecular Properties

Compound Name2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron
PubChem CID58959076
Molecular FormulaC40H42Cl2FeN2P+
Molecular Weight708.52 g/mol
Exact Mass707.18
IUPAC Name2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1/N=C1C(=N/CC[PH+](c2ccccc2)c2ccccc2)/c2cccc3cccc/1c23.Cl[Fe]Cl
InChIInChI=1S/C40H41N2P.2ClH.Fe/c1-39(2,3)33-24-15-25-34(40(4,5)6)38(33)42-37-32-23-14-17-28-16-13-22-31(35(28)32)36(37)41-26-27-43(29-18-9-7-10-19-29)30-20-11-8-12-21-30;;;/h7-25H,26-27H2,1-6H3;2*1H;/q;;;+2/p-1/b41-36+,42-37+;;;
InChIKeyDPWSJKRKWWZUSW-BJQFXWJXSA-M
XLogP10.60
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.52
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,5-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;tetrakis(dichloroiron);diphenyl-[2-[[2-(2,4,6-trimethylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl]phosphanium;2-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]ethyl-di(propan-2-yl)phosphanium;di(propan-2-yl)-[2-[[2-(2,4,6-trimethylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl]phosphanium
CID 161141796
bis(3,5-dimethylphenyl)-[2-[[2-(2-methyl-6-propan-2-ylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl]phosphanium;bis(3,5-dimethylphenyl)-[2-[[2-(2,4,6-trimethylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl]phosphanium;bis(dichloroiron)
CID 158673041
dichloroiron;2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-pyridin-2-ylethyl)acenaphthylene-1,2-diimine
CID 58722039
1-N,2-N-bis(4-tert-butyl-2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 20789308
1-N,2-N-bis(2,6-diethylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 18736437
carbanide;1-N,2-N-diphenylacenaphthylene-1,2-diimine;nickel
CID 59475428
2-N-(2,6-dimethylphenyl)-1-N-(2-morpholin-4-ylethyl)acenaphthylene-1,2-diimine
CID 58722068
1-N,2-N-bis(2,6-dimethylphenyl)acenaphthylene-1,2-diimine;3,6-ditert-butyl-4-fluorobenzene-1,2-diolate;nickel(2+)
CID 87967621
1-N,2-N-bis(4-butyl-2,6-diphenylphenyl)acenaphthylene-1,2-diimine;dibromonickel
CID 139240965
1-N,2-N-bis(2-ethyl-6-methylphenyl)acenaphthylene-1,2-diimine;carbanide;nickel
CID 20789314
(2,3-ditert-butylphenyl)-diphenylphosphanium bromide
CID 159325523
2-tert-butyl-6-naphthalen-1-ylbenzonitrile
CID 90264129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron?
The IUPAC name of 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron (CID 58959076) is 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron.
What is the SMILES notation for 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron?
The canonical SMILES for 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron is CC(C)(C)c1cccc(C(C)(C)C)c1/N=C1C(=N/CC[PH+](c2ccccc2)c2ccccc2)/c2cccc3cccc/1c23.Cl[Fe]Cl.
What is the InChIKey of 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron?
The InChIKey is DPWSJKRKWWZUSW-BJQFXWJXSA-M. The full InChI is InChI=1S/C40H41N2P.2ClH.Fe/c1-39(2,3)33-24-15-25-34(40(4,5)6)38(33)42-37-32-23-14-17-28-16-13-22-31(35(28)32)36(37)41-26-27-43(29-18-9-7-10-19-29)30-20-11-8-12-21-30;;;/h7-25H,26-27H2,1-6H3;2*1H;/q;;;+2/p-1/b41-36+,42-37+;;;.
What are the key properties of 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron?
2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron has a molecular weight of 708.52 g/mol, XLogP of 10.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-ditert-butylphenyl)iminoacenaphthylen-1-ylidene]amino]ethyl-diphenylphosphanium;dichloroiron is sourced from PubChem (CID 58959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).