2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile

C22H22N2 — CID 58298007

IUPAC2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile
SMILESCC(C)(C)C1=Cc2c(C#N)c3c(c(C#N)c2=C1)C=C(C(C)(C)C)C=3
InChIInChI=1S/C22H22N2/c1-21(2,3)13-7-15-16(8-13)20(12-24)18-10-14(22(4,5)6)9-17(18)19(15)11-23/h7-10H,1-6H3
InChIKeyJAUSOJTWCFQHGS-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.88
Rot. Bonds

About 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile

2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile (PubChem CID 58298007) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile.

Molecular Properties

Compound Name2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile
PubChem CID58298007
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile
SMILESCC(C)(C)C1=Cc2c(C#N)c3c(c(C#N)c2=C1)C=C(C(C)(C)C)C=3
InChIInChI=1S/C22H22N2/c1-21(2,3)13-7-15-16(8-13)20(12-24)18-10-14(22(4,5)6)9-17(18)19(15)11-23/h7-10H,1-6H3
InChIKeyJAUSOJTWCFQHGS-UHFFFAOYSA-N
XLogP3.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile?
The IUPAC name of 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile (CID 58298007) is 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile.
What is the SMILES notation for 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile?
The canonical SMILES for 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile is CC(C)(C)C1=Cc2c(C#N)c3c(c(C#N)c2=C1)C=C(C(C)(C)C)C=3.
What is the InChIKey of 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile?
The InChIKey is JAUSOJTWCFQHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-21(2,3)13-7-15-16(8-13)20(12-24)18-10-14(22(4,5)6)9-17(18)19(15)11-23/h7-10H,1-6H3.
What are the key properties of 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile?
2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile has a molecular weight of 314.43 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-s-indacene-4,8-dicarbonitrile is sourced from PubChem (CID 58298007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).