1,2-diisocyano-4,5-bis(4-methylphenyl)benzene

C22H16N2 — CID 178078248

IUPAC1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
SMILES[C-]#[N+]c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1[N+]#[C-]
InChIInChI=1S/C22H16N2/c1-15-5-9-17(10-6-15)19-13-21(23-3)22(24-4)14-20(19)18-11-7-16(2)8-12-18/h5-14H,1-2H3
InChIKeyBJXOTWISKUDLEW-UHFFFAOYSA-N
MW308.38 g/mol
LogP6.74
Rot. Bonds2

About 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene

1,2-diisocyano-4,5-bis(4-methylphenyl)benzene (PubChem CID 178078248) has the molecular formula C22H16N2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene.

Molecular Properties

Compound Name1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
PubChem CID178078248
Molecular FormulaC22H16N2
Molecular Weight308.38 g/mol
Exact Mass308.13
IUPAC Name1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
SMILES[C-]#[N+]c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1[N+]#[C-]
InChIInChI=1S/C22H16N2/c1-15-5-9-17(10-6-15)19-13-21(23-3)22(24-4)14-20(19)18-11-7-16(2)8-12-18/h5-14H,1-2H3
InChIKeyBJXOTWISKUDLEW-UHFFFAOYSA-N
XLogP6.74
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-1-isocyano-4-methylbenzene
CID 122188193
1-isocyano-2-(3-methylphenyl)benzene
CID 165176431
1-chloro-2-isocyano-4-methylbenzene
CID 58134369
cobalt;pentakis(1-isocyano-4-methylbenzene)
CID 6396157
1-isocyano-2-(4-methylsulfonylphenyl)benzene
CID 165176438
1-isocyanooxy-4-methylbenzene
CID 20637469
1,6-dimethylazulene
CID 10855725
1,2-difluoro-4-(2-isocyanophenyl)benzene
CID 176914767
1,2-diisocyano-3-(4-phenylphenyl)benzene
CID 91137107
9-[2-(2,7-dimethylcarbazol-9-yl)-4-isocyano-5-pyridin-4-ylphenyl]-2,7-dimethylcarbazole
CID 140846679
N-methylmethanamine;1,4-xylene
CID 66760370
2-(4-fluoro-3-isocyanophenyl)-5-methylthiophene
CID 59386604

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene?
The IUPAC name of 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene (CID 178078248) is 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene.
What is the SMILES notation for 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene?
The canonical SMILES for 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene is [C-]#[N+]c1cc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)cc1[N+]#[C-].
What is the InChIKey of 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene?
The InChIKey is BJXOTWISKUDLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2/c1-15-5-9-17(10-6-15)19-13-21(23-3)22(24-4)14-20(19)18-11-7-16(2)8-12-18/h5-14H,1-2H3.
What are the key properties of 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene?
1,2-diisocyano-4,5-bis(4-methylphenyl)benzene has a molecular weight of 308.38 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyano-4,5-bis(4-methylphenyl)benzene is sourced from PubChem (CID 178078248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).