4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne

C27H35N3 — CID 158287131

IUPAC4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne
SMILESC#CC#CC.C=c1ccc(=c2nc(C)n(C)c2=C2C=CN(C)C=C2)cc1.CC.CC
InChIInChI=1S/C18H19N3.C5H4.2C2H6/c1-13-5-7-15(8-6-13)17-18(21(4)14(2)19-17)16-9-11-20(3)12-10-16;1-3-5-4-2;2*1-2/h5-12H,1H2,2-4H3;1H,2H3;2*1-2H3
InChIKeyGKXJMNNFORGQRK-UHFFFAOYSA-N
MW401.60 g/mol
LogP4.24
Rot. Bonds

About 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne

4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne (PubChem CID 158287131) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne.

Molecular Properties

Compound Name4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne
PubChem CID158287131
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne
SMILESC#CC#CC.C=c1ccc(=c2nc(C)n(C)c2=C2C=CN(C)C=C2)cc1.CC.CC
InChIInChI=1S/C18H19N3.C5H4.2C2H6/c1-13-5-7-15(8-6-13)17-18(21(4)14(2)19-17)16-9-11-20(3)12-10-16;1-3-5-4-2;2*1-2/h5-12H,1H2,2-4H3;1H,2H3;2*1-2H3
InChIKeyGKXJMNNFORGQRK-UHFFFAOYSA-N
XLogP4.24
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne?
The IUPAC name of 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne (CID 158287131) is 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne.
What is the SMILES notation for 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne?
The canonical SMILES for 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne is C#CC#CC.C=c1ccc(=c2nc(C)n(C)c2=C2C=CN(C)C=C2)cc1.CC.CC.
What is the InChIKey of 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne?
The InChIKey is GKXJMNNFORGQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.C5H4.2C2H6/c1-13-5-7-15(8-6-13)17-18(21(4)14(2)19-17)16-9-11-20(3)12-10-16;1-3-5-4-2;2*1-2/h5-12H,1H2,2-4H3;1H,2H3;2*1-2H3.
What are the key properties of 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne?
4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne has a molecular weight of 401.60 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine;ethane;penta-1,3-diyne is sourced from PubChem (CID 158287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).