4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile

C22H16N2 — CID 102098796

IUPAC4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
SMILESCc1c(C)c2cc(C#N)cc3c(C)c(C)c4cc(C#N)cc1c4c23
InChIInChI=1S/C22H16N2/c1-11-12(2)18-6-16(10-24)8-20-14(4)13(3)19-7-15(9-23)5-17(11)21(19)22(18)20/h5-8H,1-4H3
InChIKeyBUQKITIWVOORPF-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.56
Rot. Bonds

About 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile

4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile (PubChem CID 102098796) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile.

Molecular Properties

Compound Name4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
PubChem CID102098796
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
SMILESCc1c(C)c2cc(C#N)cc3c(C)c(C)c4cc(C#N)cc1c4c23
InChIInChI=1S/C22H16N2/c1-11-12(2)18-6-16(10-24)8-20-14(4)13(3)19-7-15(9-23)5-17(11)21(19)22(18)20/h5-8H,1-4H3
InChIKeyBUQKITIWVOORPF-UHFFFAOYSA-N
XLogP5.56
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile
CID 139258117
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3,5-ditert-butyl-4-(2,6-ditert-butyl-4-cyanophenyl)benzonitrile
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3,5-dimethyl-4-trimethylsilyloxybenzonitrile
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3-methyl-1-benzothiophene-2,5-dicarbonitrile
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3,4-dihydroxy-5-methylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile?
The IUPAC name of 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile (CID 102098796) is 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile.
What is the SMILES notation for 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile?
The canonical SMILES for 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile is Cc1c(C)c2cc(C#N)cc3c(C)c(C)c4cc(C#N)cc1c4c23.
What is the InChIKey of 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile?
The InChIKey is BUQKITIWVOORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c1-11-12(2)18-6-16(10-24)8-20-14(4)13(3)19-7-15(9-23)5-17(11)21(19)22(18)20/h5-8H,1-4H3.
What are the key properties of 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile?
4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile has a molecular weight of 308.38 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile is sourced from PubChem (CID 102098796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).