2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile

C30H16N6OS — CID 121380707

IUPAC2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile
SMILESCn1c2ccc(C=C(C#N)C#N)cc2c(=O)c2cc3c(cc21)c(=S)c1cc(C=C(C#N)C#N)ccc1n3C
InChIInChI=1S/C30H16N6OS/c1-35-25-5-3-17(7-19(13-31)14-32)9-21(25)29(37)22-11-28-24(12-27(22)35)30(38)23-10-18(8-20(15-33)16-34)4-6-26(23)36(28)2/h3-12H,1-2H3
InChIKeyFSIAFDLMDYRNQA-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.93
Rot. Bonds2

About 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile

2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile (PubChem CID 121380707) has the molecular formula C30H16N6OS and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile
PubChem CID121380707
Molecular FormulaC30H16N6OS
Molecular Weight508.57 g/mol
Exact Mass508.11
IUPAC Name2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile
SMILESCn1c2ccc(C=C(C#N)C#N)cc2c(=O)c2cc3c(cc21)c(=S)c1cc(C=C(C#N)C#N)ccc1n3C
InChIInChI=1S/C30H16N6OS/c1-35-25-5-3-17(7-19(13-31)14-32)9-21(25)29(37)22-11-28-24(12-27(22)35)30(38)23-10-18(8-20(15-33)16-34)4-6-26(23)36(28)2/h3-12H,1-2H3
InChIKeyFSIAFDLMDYRNQA-UHFFFAOYSA-N
XLogP5.93
TPSA122.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile (CID 121380707) is 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile is Cn1c2ccc(C=C(C#N)C#N)cc2c(=O)c2cc3c(cc21)c(=S)c1cc(C=C(C#N)C#N)ccc1n3C.
What is the InChIKey of 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile?
The InChIKey is FSIAFDLMDYRNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N6OS/c1-35-25-5-3-17(7-19(13-31)14-32)9-21(25)29(37)22-11-28-24(12-27(22)35)30(38)23-10-18(8-20(15-33)16-34)4-6-26(23)36(28)2/h3-12H,1-2H3.
What are the key properties of 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile?
2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile has a molecular weight of 508.57 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dicyanoethenyl)-5,12-dimethyl-7-oxo-14-sulfanylidenequinolino[2,3-b]acridin-9-yl]methylidene]propanedinitrile is sourced from PubChem (CID 121380707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).