4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine

C20H13N3 — CID 54167851

IUPAC4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C/C(=N\c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H13N3/c1-14-8-10-15(11-9-14)23-19-13-12-18(20(21-2)22-3)16-6-4-5-7-17(16)19/h4-13H,1H3/b23-19+
InChIKeyOSXGEUQHVCEROV-FCDQGJHFSA-N
MW295.35 g/mol
LogP5.19
Rot. Bonds1

About 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine

4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine (PubChem CID 54167851) has the molecular formula C20H13N3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine.

Molecular Properties

Compound Name4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine
PubChem CID54167851
Molecular FormulaC20H13N3
Molecular Weight295.35 g/mol
Exact Mass295.11
IUPAC Name4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C/C(=N\c2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C20H13N3/c1-14-8-10-15(11-9-14)23-19-13-12-18(20(21-2)22-3)16-6-4-5-7-17(16)19/h4-13H,1H3/b23-19+
InChIKeyOSXGEUQHVCEROV-FCDQGJHFSA-N
XLogP5.19
TPSA21.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.35
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3E)-3-[cyano(isocyano)methylidene]-2-(4-methylphenyl)iminoinden-1-ylidene]-2-isocyanoacetonitrile
CID 20816602
4-(4-hydroxyphenyl)iminonaphthalen-1-one
CID 102089566
4-[[4-(dimethylamino)phenyl]-[2-(4-methylphenyl)iminonaphthalen-1-ylidene]methyl]-N,N-dimethylaniline
CID 21123860
3-(4-methylphenyl)iminoisoindol-1-one
CID 135932532
1-[(4-phenyliminonaphthalen-1-ylidene)amino]pyrrole-2,5-diol
CID 174797418
2-chloro-N-(4-methylphenyl)-2H-naphthalen-1-imine
CID 21122784
(3Z)-3-[(2Z)-1,2-bis(4-methylphenyl)-2-(3-phenylimino-2-benzofuran-1-ylidene)ethylidene]-N-phenyl-2-benzofuran-1-imine
CID 102453863
1-(2,2-diisocyanoethenyl)-4-methylbenzene
CID 58090174
2,5-dimethyl-4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-one
CID 132567956
bis(4-methylphenyl)diazene
CID 10389
4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
CID 90944459
1-hydroxy-3-(4-methylphenyl)imino-N-phenylindene-2-carboxamide
CID 135879308

Frequently Asked Questions

What is the IUPAC name of 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine?
The IUPAC name of 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine (CID 54167851) is 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine.
What is the SMILES notation for 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine?
The canonical SMILES for 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine is [C-]#[N+]C([N+]#[C-])=C1C=C/C(=N\c2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine?
The InChIKey is OSXGEUQHVCEROV-FCDQGJHFSA-N. The full InChI is InChI=1S/C20H13N3/c1-14-8-10-15(11-9-14)23-19-13-12-18(20(21-2)22-3)16-6-4-5-7-17(16)19/h4-13H,1H3/b23-19+.
What are the key properties of 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine?
4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine has a molecular weight of 295.35 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diisocyanomethylidene)-N-(4-methylphenyl)naphthalen-1-imine is sourced from PubChem (CID 54167851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).