5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene

C23H26N2O2 — CID 4608373

IUPAC5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene
SMILESCCc1cc(Cc2cc(CC)c(N=C=O)c(CC)c2)cc(CC)c1N=C=O
InChIInChI=1S/C23H26N2O2/c1-5-18-10-16(11-19(6-2)22(18)24-14-26)9-17-12-20(7-3)23(25-15-27)21(8-4)13-17/h10-13H,5-9H2,1-4H3
InChIKeyOQDCXRFLJMVOCC-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.46
Rot. Bonds8

About 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene

5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene (PubChem CID 4608373) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene.

Molecular Properties

Compound Name5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene
PubChem CID4608373
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene
SMILESCCc1cc(Cc2cc(CC)c(N=C=O)c(CC)c2)cc(CC)c1N=C=O
InChIInChI=1S/C23H26N2O2/c1-5-18-10-16(11-19(6-2)22(18)24-14-26)9-17-12-20(7-3)23(25-15-27)21(8-4)13-17/h10-13H,5-9H2,1-4H3
InChIKeyOQDCXRFLJMVOCC-UHFFFAOYSA-N
XLogP5.46
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diphenylmethane diisocyanate
CID 7570
3,3',5,5'-Tetramethylbenzidine
CID 41206
Bitolylene diisocyanate
CID 7072
4,4'-Methylenebis[2,6-diethylaniline]
CID 83656
2,4'-Diphenylmethane diisocyanate
CID 62593
2,6-Diisopropylphenyl isocyanate
CID 92259
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090
Diphenylmethane-2,2'-diisocyanate
CID 62450
Bis(2,6-diisopropylphenyl)carbodiimide
CID 75100
4,4'-Methylenebis(2,6-diisopropylaniline)
CID 88307
2,6-Xylyl isocyanate
CID 98787
4,4'-Methylenebis(2,6-xylidine)
CID 77690

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene?
The IUPAC name of 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene (CID 4608373) is 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene.
What is the SMILES notation for 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene?
The canonical SMILES for 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene is CCc1cc(Cc2cc(CC)c(N=C=O)c(CC)c2)cc(CC)c1N=C=O.
What is the InChIKey of 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene?
The InChIKey is OQDCXRFLJMVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-5-18-10-16(11-19(6-2)22(18)24-14-26)9-17-12-20(7-3)23(25-15-27)21(8-4)13-17/h10-13H,5-9H2,1-4H3.
What are the key properties of 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene?
5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene has a molecular weight of 362.47 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-diethyl-4-isocyanatophenyl)methyl]-1,3-diethyl-2-isocyanatobenzene is sourced from PubChem (CID 4608373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).