CID 139241632

C36H26Fe2N2 — CID 139241632

IUPAC—
SMILESC(#Cc1ccc[cH-]1)c1cccc(/N=N/c2cccc(C#Cc3ccc[cH-]3)c2)c1.[CH]1[CH][CH][CH-][CH]1.[Fe+2].[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C26H16N2.2C5H5.2Fe/c1-2-8-21(7-1)15-17-23-11-5-13-25(19-23)27-28-26-14-6-12-24(20-26)18-16-22-9-3-4-10-22;2*1-2-4-5-3-1;;/h1-14,19-20H;2*1-5H;;/q-2;2*-1;2*+2/b28-27+;;;;
InChIKeyNHRNTNPWLSGVQB-JSQOADTBSA-N
MW598.31 g/mol
LogP8.76
Rot. Bonds2

About CID 139241632

CID 139241632 (PubChem CID 139241632) has the molecular formula C36H26Fe2N2 and a molecular weight of 598.31 g/mol.

Molecular Properties

Compound NameCID 139241632
PubChem CID139241632
Molecular FormulaC36H26Fe2N2
Molecular Weight598.31 g/mol
Exact Mass598.08
IUPAC Name—
SMILESC(#Cc1ccc[cH-]1)c1cccc(/N=N/c2cccc(C#Cc3ccc[cH-]3)c2)c1.[CH]1[CH][CH][CH-][CH]1.[Fe+2].[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C26H16N2.2C5H5.2Fe/c1-2-8-21(7-1)15-17-23-11-5-13-25(19-23)27-28-26-14-6-12-24(20-26)18-16-22-9-3-4-10-22;2*1-2-4-5-3-1;;/h1-14,19-20H;2*1-5H;;/q-2;2*-1;2*+2/b28-27+;;;;
InChIKeyNHRNTNPWLSGVQB-JSQOADTBSA-N
XLogP8.76
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.31
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;iron(2+);1-prop-1-ynylcyclopenta-1,3-diene
CID 160569837
1-bromo-4-(2-cyclopenta-1,3-dien-1-ylethynyl)benzene
CID 134857593
CID 139263229
CID 139263229
(2-chloro-5-cyclopenta-1,3-dien-1-ylphenyl)-phenyldiazene;cyclopenta-1,3-diene;iron(2+)
CID 139241670
4-(3-isocyanatophenyl)-2-methylbut-3-yn-2-ol
CID 169352796
cyclopenta-1,3-diene;3-cyclopenta-1,3-dien-1-yl-1-(2-hydroxynaphthalen-1-yl)prop-2-yn-1-one;iron(2+)
CID 157194079
3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
CID 163197805
7-(2-cyclopenta-1,3-dien-1-ylethynyl)-2-[2-(4-methoxyphenyl)ethynyl]thieno[3,2-e][1]benzothiole
CID 134972904
cyclopenta-1,3-diene;iron(2+);N-propan-2-ylcyclopenta-1,3-dien-1-amine
CID 172826783
azane;cyclopenta-1,3-diene;cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;iron(2+)
CID 175727216
bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)
CID 141004829
hexakis(cyclopenta-1,3-diene);lanthanum(3+);rhenium
CID 45489530

Frequently Asked Questions

What is the IUPAC name of CID 139241632?
The IUPAC name of CID 139241632 (CID 139241632) is not available.
What is the SMILES notation for CID 139241632?
The canonical SMILES for CID 139241632 is C(#Cc1ccc[cH-]1)c1cccc(/N=N/c2cccc(C#Cc3ccc[cH-]3)c2)c1.[CH]1[CH][CH][CH-][CH]1.[Fe+2].[Fe+2].c1cc[cH-]c1.
What is the InChIKey of CID 139241632?
The InChIKey is NHRNTNPWLSGVQB-JSQOADTBSA-N. The full InChI is InChI=1S/C26H16N2.2C5H5.2Fe/c1-2-8-21(7-1)15-17-23-11-5-13-25(19-23)27-28-26-14-6-12-24(20-26)18-16-22-9-3-4-10-22;2*1-2-4-5-3-1;;/h1-14,19-20H;2*1-5H;;/q-2;2*-1;2*+2/b28-27+;;;;.
What are the key properties of CID 139241632?
CID 139241632 has a molecular weight of 598.31 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241632 is sourced from PubChem (CID 139241632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).