1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron

C31H31Cl2FeN3 — CID 18719236

IUPAC1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
SMILESCC1=C(/N=C(\C)c2ccc(/C(C)=N/c3c4ccccc4cc4ccccc34)n2C)C(C)CC=C1.Cl[Fe]Cl
InChIInChI=1S/C31H31N3.2ClH.Fe/c1-20-11-10-12-21(2)30(20)32-22(3)28-17-18-29(34(28)5)23(4)33-31-26-15-8-6-13-24(26)19-25-14-7-9-16-27(25)31;;;/h6-11,13-19,21H,12H2,1-5H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyRWMWPBZXNVXGOD-YBWNPHJNSA-L
MW572.36 g/mol
LogP9.53
Rot. Bonds4

About 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron

1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron (PubChem CID 18719236) has the molecular formula C31H31Cl2FeN3 and a molecular weight of 572.36 g/mol. Its IUPAC name is 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron.

Molecular Properties

Compound Name1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
PubChem CID18719236
Molecular FormulaC31H31Cl2FeN3
Molecular Weight572.36 g/mol
Exact Mass571.12
IUPAC Name1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
SMILESCC1=C(/N=C(\C)c2ccc(/C(C)=N/c3c4ccccc4cc4ccccc34)n2C)C(C)CC=C1.Cl[Fe]Cl
InChIInChI=1S/C31H31N3.2ClH.Fe/c1-20-11-10-12-21(2)30(20)32-22(3)28-17-18-29(34(28)5)23(4)33-31-26-15-8-6-13-24(26)19-25-14-7-9-16-27(25)31;;;/h6-11,13-19,21H,12H2,1-5H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;
InChIKeyRWMWPBZXNVXGOD-YBWNPHJNSA-L
XLogP9.53
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.36
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron
CID 20702109
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-phenylethanimine
CID 18718620
carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
CID 169018191
dichloroiron;N-(2,6-dichlorophenyl)-1-[5-[N-(2,6-dichlorophenyl)-C-methylcarbonimidoyl]-1-methylpyrrol-2-yl]ethanimine
CID 24940390
N-[2,6-bis(4-tert-butylphenyl)phenyl]-1-[6-[N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 23542305
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
CID 20701711
N-anthracen-9-yl-1-[6-(N-anthracen-9-yl-C-methylcarbonimidoyl)-2-pyridinyl]ethanimine
CID 89292539
dichloroiron;1-[1-[C-methyl-N-(2,4,6-trimethylphenyl)carbonimidoyl]isoquinolin-3-yl]-N-(2,4,6-trimethylphenyl)ethanimine
CID 140795238
5,10-dimethyl-9,10-dihydrobenzo[b]carbazole
CID 143476299
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
1-[1-methyl-5-(naphthalen-1-yliminomethyl)pyrrol-2-yl]-N-naphthalen-1-ylethanimine
CID 18719145
2-methyl-1-oxoisoquinoline-3-carboxamide
CID 171701094

Frequently Asked Questions

What is the IUPAC name of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
The IUPAC name of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron (CID 18719236) is 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron.
What is the SMILES notation for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
The canonical SMILES for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron is CC1=C(/N=C(\C)c2ccc(/C(C)=N/c3c4ccccc4cc4ccccc34)n2C)C(C)CC=C1.Cl[Fe]Cl.
What is the InChIKey of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
The InChIKey is RWMWPBZXNVXGOD-YBWNPHJNSA-L. The full InChI is InChI=1S/C31H31N3.2ClH.Fe/c1-20-11-10-12-21(2)30(20)32-22(3)28-17-18-29(34(28)5)23(4)33-31-26-15-8-6-13-24(26)19-25-14-7-9-16-27(25)31;;;/h6-11,13-19,21H,12H2,1-5H3;2*1H;/q;;;+2/p-2/b32-22+,33-23+;;;.
What are the key properties of 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron?
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron has a molecular weight of 572.36 g/mol, XLogP of 9.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)-1-methylpyrrol-2-yl]-N-(2,6-dimethylcyclohexa-1,3-dien-1-yl)ethanimine;dichloroiron is sourced from PubChem (CID 18719236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).