N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron

C34H22Cl2FeN2S — CID 20701684

IUPACN-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron
SMILESC(=N/c1cccc2cc3ccccc3cc12)\c1ccc(/C=N/c2cccc3cc4ccccc4cc23)s1.Cl[Fe]Cl
InChIInChI=1S/C34H22N2S.2ClH.Fe/c1-3-9-25-19-31-27(17-23(25)7-1)11-5-13-33(31)35-21-29-15-16-30(37-29)22-36-34-14-6-12-28-18-24-8-2-4-10-26(24)20-32(28)34;;;/h1-22H;2*1H;/q;;;+2/p-2/b35-21+,36-22+;;;
InChIKeyMNLRBRTYFBRYNH-VTBWVDLMSA-L
MW617.38 g/mol
LogP11.24
Rot. Bonds4

About N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron

N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron (PubChem CID 20701684) has the molecular formula C34H22Cl2FeN2S and a molecular weight of 617.38 g/mol. Its IUPAC name is N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron.

Molecular Properties

Compound NameN-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron
PubChem CID20701684
Molecular FormulaC34H22Cl2FeN2S
Molecular Weight617.38 g/mol
Exact Mass616.02
IUPAC NameN-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron
SMILESC(=N/c1cccc2cc3ccccc3cc12)\c1ccc(/C=N/c2cccc3cc4ccccc4cc23)s1.Cl[Fe]Cl
InChIInChI=1S/C34H22N2S.2ClH.Fe/c1-3-9-25-19-31-27(17-23(25)7-1)11-5-13-33(31)35-21-29-15-16-30(37-29)22-36-34-14-6-12-28-18-24-8-2-4-10-26(24)20-32(28)34;;;/h1-22H;2*1H;/q;;;+2/p-2/b35-21+,36-22+;;;
InChIKeyMNLRBRTYFBRYNH-VTBWVDLMSA-L
XLogP11.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.38
LogP ≤ 511.24
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

N-anthracen-1-yl-1-quinolin-2-ylmethanimine
CID 134814032
N-naphthalen-1-yl-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine
CID 1379405
pentaphene;perylene
CID 159419403
N-naphthalen-1-yl-1-[4-(naphthalen-1-yliminomethyl)phenyl]methanimine
CID 3811018
1-(3-chloronaphthalen-2-yl)-N-[2-[(3-chloronaphthalen-2-yl)methylideneamino]phenyl]methanimine
CID 10766095
(NE)-N-(anthracen-1-ylmethylidene)hydroxylamine
CID 12008629
dichloroiron;N-(4-trimethylsilylphenyl)-1-[5-[(4-trimethylsilylphenyl)iminomethyl]thiophen-2-yl]methanimine
CID 20701741
1-chlorohexacene
CID 87838951
1,2,3,4-tetrachloropentacene
CID 87495086
undecacyclo[25.12.4.12,6.15,8.17,11.112,16.117,21.122,26.030,42.031,36.037,41]nonatetraconta-1(40),2(49),3,5,7,9,11(47),12,14,16(46),17,19,21(45),22(44),23,25,27(43),28,30(42),31,33,35,37(41),38-tetracosaene
CID 159424706
N-[bis(dimethylamino)-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenylimino)-λ5-phosphanyl]-N-methylmethanamine
CID 154629282
[8-(benzylideneamino)naphthalen-2-yl] benzoate
CID 91406545

Frequently Asked Questions

What is the IUPAC name of N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron?
The IUPAC name of N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron (CID 20701684) is N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron.
What is the SMILES notation for N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron?
The canonical SMILES for N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron is C(=N/c1cccc2cc3ccccc3cc12)\c1ccc(/C=N/c2cccc3cc4ccccc4cc23)s1.Cl[Fe]Cl.
What is the InChIKey of N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron?
The InChIKey is MNLRBRTYFBRYNH-VTBWVDLMSA-L. The full InChI is InChI=1S/C34H22N2S.2ClH.Fe/c1-3-9-25-19-31-27(17-23(25)7-1)11-5-13-33(31)35-21-29-15-16-30(37-29)22-36-34-14-6-12-28-18-24-8-2-4-10-26(24)20-32(28)34;;;/h1-22H;2*1H;/q;;;+2/p-2/b35-21+,36-22+;;;.
What are the key properties of N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron?
N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron has a molecular weight of 617.38 g/mol, XLogP of 11.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-1-yl-1-[5-(anthracen-1-yliminomethyl)thiophen-2-yl]methanimine;dichloroiron is sourced from PubChem (CID 20701684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).