1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene

C31H53NO — CID 89120471

IUPAC1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene
SMILESCCCCC(CC)Cc1cc(CC(CC)CCCC)c(N=C=O)c(CC(CC)CCCC)c1
InChIInChI=1S/C31H53NO/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)31(32-24-33)30(23-28)21-27(12-6)18-15-9-3/h22-23,25-27H,7-21H2,1-6H3
InChIKeyXHJGITNORBOLFD-UHFFFAOYSA-N
MW455.77 g/mol
LogP9.93
Rot. Bonds19

About 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene

1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene (PubChem CID 89120471) has the molecular formula C31H53NO and a molecular weight of 455.77 g/mol. Its IUPAC name is 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene.

Molecular Properties

Compound Name1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene
PubChem CID89120471
Molecular FormulaC31H53NO
Molecular Weight455.77 g/mol
Exact Mass455.41
IUPAC Name1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene
SMILESCCCCC(CC)Cc1cc(CC(CC)CCCC)c(N=C=O)c(CC(CC)CCCC)c1
InChIInChI=1S/C31H53NO/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)31(32-24-33)30(23-28)21-27(12-6)18-15-9-3/h22-23,25-27H,7-21H2,1-6H3
InChIKeyXHJGITNORBOLFD-UHFFFAOYSA-N
XLogP9.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
CID 94865694
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
CID 101111416
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
2-ethylhexyl 3,5-diisocyanato-4-methylbenzoate
CID 163894158
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773
[2-(2-ethylhexyl)-4-nonylphenyl] hydrogen carbonate
CID 150283154
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene?
The IUPAC name of 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene (CID 89120471) is 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene.
What is the SMILES notation for 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene?
The canonical SMILES for 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene is CCCCC(CC)Cc1cc(CC(CC)CCCC)c(N=C=O)c(CC(CC)CCCC)c1.
What is the InChIKey of 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene?
The InChIKey is XHJGITNORBOLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53NO/c1-7-13-16-25(10-4)19-28-22-29(20-26(11-5)17-14-8-2)31(32-24-33)30(23-28)21-27(12-6)18-15-9-3/h22-23,25-27H,7-21H2,1-6H3.
What are the key properties of 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene?
1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene has a molecular weight of 455.77 g/mol, XLogP of 9.93, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene is sourced from PubChem (CID 89120471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).