1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene

C30H26F6N2O4 — CID 102433732

IUPAC1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene
SMILESCC(C)(C)c1cc(Oc2ccc(N=C=O)cc2C(F)(F)F)c(C(C)(C)C)cc1Oc1ccc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C30H26F6N2O4/c1-27(2,3)19-13-26(42-24-10-8-18(38-16-40)12-22(24)30(34,35)36)20(28(4,5)6)14-25(19)41-23-9-7-17(37-15-39)11-21(23)29(31,32)33/h7-14H,1-6H3
InChIKeyPYJHRRARLDNELV-UHFFFAOYSA-N
MW592.54 g/mol
LogP9.84
Rot. Bonds6

About 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene

1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene (PubChem CID 102433732) has the molecular formula C30H26F6N2O4 and a molecular weight of 592.54 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene
PubChem CID102433732
Molecular FormulaC30H26F6N2O4
Molecular Weight592.54 g/mol
Exact Mass592.18
IUPAC Name1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene
SMILESCC(C)(C)c1cc(Oc2ccc(N=C=O)cc2C(F)(F)F)c(C(C)(C)C)cc1Oc1ccc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C30H26F6N2O4/c1-27(2,3)19-13-26(42-24-10-8-18(38-16-40)12-22(24)30(34,35)36)20(28(4,5)6)14-25(19)41-23-9-7-17(37-15-39)11-21(23)29(31,32)33/h7-14H,1-6H3
InChIKeyPYJHRRARLDNELV-UHFFFAOYSA-N
XLogP9.84
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene (CID 102433732) is 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene is CC(C)(C)c1cc(Oc2ccc(N=C=O)cc2C(F)(F)F)c(C(C)(C)C)cc1Oc1ccc(N=C=O)cc1C(F)(F)F.
What is the InChIKey of 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene?
The InChIKey is PYJHRRARLDNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2O4/c1-27(2,3)19-13-26(42-24-10-8-18(38-16-40)12-22(24)30(34,35)36)20(28(4,5)6)14-25(19)41-23-9-7-17(37-15-39)11-21(23)29(31,32)33/h7-14H,1-6H3.
What are the key properties of 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene?
1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene has a molecular weight of 592.54 g/mol, XLogP of 9.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,5-bis[4-isocyanato-2-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 102433732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).