2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile

C30H24N6 — CID 102495151

IUPAC2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile
SMILESCCCCC1=C(C#N)c2c(C)c3c(c(C)c2C1=C(C#N)C#N)C(C#N)=C(CCCC)C3=C(C#N)C#N
InChIInChI=1S/C30H24N6/c1-5-7-9-21-23(15-35)25-17(3)28-26(18(4)27(25)29(21)19(11-31)12-32)24(16-36)22(10-8-6-2)30(28)20(13-33)14-34/h5-10H2,1-4H3
InChIKeyJUHGOWGOXPJFQT-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.87
Rot. Bonds6

About 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile

2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile (PubChem CID 102495151) has the molecular formula C30H24N6 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile
PubChem CID102495151
Molecular FormulaC30H24N6
Molecular Weight468.56 g/mol
Exact Mass468.21
IUPAC Name2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile
SMILESCCCCC1=C(C#N)c2c(C)c3c(c(C)c2C1=C(C#N)C#N)C(C#N)=C(CCCC)C3=C(C#N)C#N
InChIInChI=1S/C30H24N6/c1-5-7-9-21-23(15-35)25-17(3)28-26(18(4)27(25)29(21)19(11-31)12-32)24(16-36)22(10-8-6-2)30(28)20(13-33)14-34/h5-10H2,1-4H3
InChIKeyJUHGOWGOXPJFQT-UHFFFAOYSA-N
XLogP6.87
TPSA142.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile?
The IUPAC name of 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile (CID 102495151) is 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile.
What is the SMILES notation for 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile?
The canonical SMILES for 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile is CCCCC1=C(C#N)c2c(C)c3c(c(C)c2C1=C(C#N)C#N)C(C#N)=C(CCCC)C3=C(C#N)C#N.
What is the InChIKey of 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile?
The InChIKey is JUHGOWGOXPJFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N6/c1-5-7-9-21-23(15-35)25-17(3)28-26(18(4)27(25)29(21)19(11-31)12-32)24(16-36)22(10-8-6-2)30(28)20(13-33)14-34/h5-10H2,1-4H3.
What are the key properties of 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile?
2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile has a molecular weight of 468.56 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-3,7-bis(dicyanomethylidene)-4,8-dimethyl-s-indacene-1,5-dicarbonitrile is sourced from PubChem (CID 102495151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).