2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile

C32H22N2 — CID 150592740

IUPAC2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile
SMILESCCC(C)c1ccc(-c2cc3cccc4c5c(C#N)ccc6cccc(c(c2C#N)c34)c65)cc1
InChIInChI=1S/C32H22N2/c1-3-19(2)20-10-12-21(13-11-20)27-16-23-7-5-8-25-30(23)32(28(27)18-34)26-9-4-6-22-14-15-24(17-33)31(25)29(22)26/h4-16,19H,3H2,1-2H3
InChIKeyIQFBYMJQIUEKFR-UHFFFAOYSA-N
MW434.54 g/mol
LogP8.66
Rot. Bonds3

About 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile

2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile (PubChem CID 150592740) has the molecular formula C32H22N2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile.

Molecular Properties

Compound Name2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile
PubChem CID150592740
Molecular FormulaC32H22N2
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile
SMILESCCC(C)c1ccc(-c2cc3cccc4c5c(C#N)ccc6cccc(c(c2C#N)c34)c65)cc1
InChIInChI=1S/C32H22N2/c1-3-19(2)20-10-12-21(13-11-20)27-16-23-7-5-8-25-30(23)32(28(27)18-34)26-9-4-6-22-14-15-24(17-33)31(25)29(22)26/h4-16,19H,3H2,1-2H3
InChIKeyIQFBYMJQIUEKFR-UHFFFAOYSA-N
XLogP8.66
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylpyrene
CID 155644437
2-amino-4-(4-butan-2-ylphenyl)furan-3-carbonitrile
CID 82477297
9-(4-butan-2-ylphenyl)anthracene
CID 22974701
2,4,6-tris(4-butan-2-ylphenyl)-1,3,5-triazine
CID 58250690
pyrene-1,2-dicarbonitrile
CID 118251571
6-(4-butan-2-ylphenyl)-2-(methylamino)pyridine-3-carbonitrile
CID 82122656
naphthalene-1,2,8-tricarbonitrile
CID 54287628
2,4,6-tris[4-(4-butan-2-ylphenyl)phenyl]-1,3,5-triazine
CID 58250718
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-3,4,5,6,10,11-hexacarbonitrile
CID 139436174
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4,6,8,10,13,15,17,19,21(30),22,24,26,28-pentadecaene-16-carbonitrile
CID 102099148
4-(4-butan-2-ylphenyl)-6-methylpyrimidine-2-carbonitrile
CID 116894881
5-butan-2-yl-2-(4-butan-2-ylphenyl)phenol
CID 141260416

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile?
The IUPAC name of 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile (CID 150592740) is 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile.
What is the SMILES notation for 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile?
The canonical SMILES for 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile is CCC(C)c1ccc(-c2cc3cccc4c5c(C#N)ccc6cccc(c(c2C#N)c34)c65)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile?
The InChIKey is IQFBYMJQIUEKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2/c1-3-19(2)20-10-12-21(13-11-20)27-16-23-7-5-8-25-30(23)32(28(27)18-34)26-9-4-6-22-14-15-24(17-33)31(25)29(22)26/h4-16,19H,3H2,1-2H3.
What are the key properties of 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile?
2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile has a molecular weight of 434.54 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenyl)perylene-1,7-dicarbonitrile is sourced from PubChem (CID 150592740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).