4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile

C22H14N4 — CID 59700396

IUPAC4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1c(C)cc(C#Cc2cc(C)c(C#N)c(C#N)c2C)c(C)c1[N+]#[C-]
InChIInChI=1S/C22H14N4/c1-13-9-17(15(3)20(12-24)19(13)11-23)7-8-18-10-14(2)21(25-5)22(26-6)16(18)4/h9-10H,1-4H3
InChIKeyMNTBOGKGYGRYPM-UHFFFAOYSA-N
MW334.38 g/mol
LogP5.17
Rot. Bonds

About 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile

4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile (PubChem CID 59700396) has the molecular formula C22H14N4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile
PubChem CID59700396
Molecular FormulaC22H14N4
Molecular Weight334.38 g/mol
Exact Mass334.12
IUPAC Name4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile
SMILES[C-]#[N+]c1c(C)cc(C#Cc2cc(C)c(C#N)c(C#N)c2C)c(C)c1[N+]#[C-]
InChIInChI=1S/C22H14N4/c1-13-9-17(15(3)20(12-24)19(13)11-23)7-8-18-10-14(2)21(25-5)22(26-6)16(18)4/h9-10H,1-4H3
InChIKeyMNTBOGKGYGRYPM-UHFFFAOYSA-N
XLogP5.17
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
5-bromo-2-isocyano-1,3-dimethylbenzene
CID 53429695
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
6-isocyano-2,7-dimethylphenazine-1-carbonitrile
CID 159762844
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334
4-[25-(4-cyano-2-isocyano-3,5-dimethylphenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-2,6-dimethylbenzene-1,3-dicarbonitrile
CID 156629960
8,9-diisocyano-3-methyl-7,10-bis[2-tri(propan-2-yl)silylethynyl]tetracene-2-carbonitrile
CID 158905195
2-amino-6-bromo-4-methylpyridine-3-carbonitrile
CID 165386870
5-isocyano-2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;2-(4-isothiocyanatophenyl)-4,7-dimethyl-1,3-benzothiazole-6-carbonitrile;bis(2-(4-isothiocyanatophenyl)-4,6,7-trimethyl-1,3-benzothiazole)
CID 158269916
2,4-dicyano-N,3,6-trimethylbenzenesulfonamide
CID 86043274
6-bromo-2,4-dimethylpyridine-3-carbonitrile
CID 130825112

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile (CID 59700396) is 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile is [C-]#[N+]c1c(C)cc(C#Cc2cc(C)c(C#N)c(C#N)c2C)c(C)c1[N+]#[C-].
What is the InChIKey of 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile?
The InChIKey is MNTBOGKGYGRYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4/c1-13-9-17(15(3)20(12-24)19(13)11-23)7-8-18-10-14(2)21(25-5)22(26-6)16(18)4/h9-10H,1-4H3.
What are the key properties of 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile?
4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile has a molecular weight of 334.38 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-diisocyano-2,5-dimethylphenyl)ethynyl]-3,6-dimethylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 59700396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).