2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one

C32H42O2S — CID 14905194

IUPAC2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=c2ccc(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)s2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C32H42O2S/c1-29(2,3)21-15-19(16-22(27(21)33)30(4,5)6)25-13-14-26(35-25)20-17-23(31(7,8)9)28(34)24(18-20)32(10,11)12/h13-18H,1-12H3
InChIKeyZPDKHPPODMFONR-UHFFFAOYSA-N
MW490.75 g/mol
LogP7.10
Rot. Bonds

About 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 14905194) has the molecular formula C32H42O2S and a molecular weight of 490.75 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID14905194
Molecular FormulaC32H42O2S
Molecular Weight490.75 g/mol
Exact Mass490.29
IUPAC Name2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=c2ccc(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)s2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C32H42O2S/c1-29(2,3)21-15-19(16-22(27(21)33)30(4,5)6)25-13-14-26(35-25)20-17-23(31(7,8)9)28(34)24(18-20)32(10,11)12/h13-18H,1-12H3
InChIKeyZPDKHPPODMFONR-UHFFFAOYSA-N
XLogP7.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one (CID 14905194) is 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=c2ccc(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)s2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is ZPDKHPPODMFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O2S/c1-29(2,3)21-15-19(16-22(27(21)33)30(4,5)6)25-13-14-26(35-25)20-17-23(31(7,8)9)28(34)24(18-20)32(10,11)12/h13-18H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 490.75 g/mol, XLogP of 7.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14905194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).