3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron

C19H21FeN3O2 — CID 175983318

IUPAC3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron
SMILESN#Cc1ccc2ncn(CC3CC4(CCC35CC5)OCCO4)c2c1.[Fe]
InChIInChI=1S/C19H21N3O2.Fe/c20-11-14-1-2-16-17(9-14)22(13-21-16)12-15-10-19(23-7-8-24-19)6-5-18(15)3-4-18;/h1-2,9,13,15H,3-8,10,12H2;
InChIKeyGETIRHMWEOMOHN-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.23
Rot. Bonds2

About 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron

3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron (PubChem CID 175983318) has the molecular formula C19H21FeN3O2 and a molecular weight of 379.24 g/mol. Its IUPAC name is 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron.

Molecular Properties

Compound Name3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron
PubChem CID175983318
Molecular FormulaC19H21FeN3O2
Molecular Weight379.24 g/mol
Exact Mass379.10
IUPAC Name3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron
SMILESN#Cc1ccc2ncn(CC3CC4(CCC35CC5)OCCO4)c2c1.[Fe]
InChIInChI=1S/C19H21N3O2.Fe/c20-11-14-1-2-16-17(9-14)22(13-21-16)12-15-10-19(23-7-8-24-19)6-5-18(15)3-4-18;/h1-2,9,13,15H,3-8,10,12H2;
InChIKeyGETIRHMWEOMOHN-UHFFFAOYSA-N
XLogP3.23
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron?
The IUPAC name of 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron (CID 175983318) is 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron.
What is the SMILES notation for 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron?
The canonical SMILES for 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron is N#Cc1ccc2ncn(CC3CC4(CCC35CC5)OCCO4)c2c1.[Fe].
What is the InChIKey of 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron?
The InChIKey is GETIRHMWEOMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.Fe/c20-11-14-1-2-16-17(9-14)22(13-21-16)12-15-10-19(23-7-8-24-19)6-5-18(15)3-4-18;/h1-2,9,13,15H,3-8,10,12H2;.
What are the key properties of 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron?
3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron has a molecular weight of 379.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,10-dioxadispiro[2.2.46.23]dodecan-12-ylmethyl)benzimidazole-5-carbonitrile;iron is sourced from PubChem (CID 175983318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).