chrysene;iron

C18H12Fe — CID 157379031

IUPACchrysene;iron
SMILES[Fe].c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.Fe/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;/h1-12H;
InChIKeyBKQSRSACTBZGHE-UHFFFAOYSA-N
MW284.14 g/mol
LogP5.14
Rot. Bonds

About chrysene;iron

chrysene;iron (PubChem CID 157379031) has the molecular formula C18H12Fe and a molecular weight of 284.14 g/mol. Its IUPAC name is chrysene;iron.

Molecular Properties

Compound Namechrysene;iron
PubChem CID157379031
Molecular FormulaC18H12Fe
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Namechrysene;iron
SMILES[Fe].c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.Fe/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;/h1-12H;
InChIKeyBKQSRSACTBZGHE-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.14
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 6431039
benzo[c]phenanthrene;chrysene
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octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
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butane;chrysene;ethane
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heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
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Frequently Asked Questions

What is the IUPAC name of chrysene;iron?
The IUPAC name of chrysene;iron (CID 157379031) is chrysene;iron.
What is the SMILES notation for chrysene;iron?
The canonical SMILES for chrysene;iron is [Fe].c1ccc2c(c1)ccc1c3ccccc3ccc21.
What is the InChIKey of chrysene;iron?
The InChIKey is BKQSRSACTBZGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.Fe/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;/h1-12H;.
What are the key properties of chrysene;iron?
chrysene;iron has a molecular weight of 284.14 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;iron is sourced from PubChem (CID 157379031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).