2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one

C27H32OS — CID 10835086

IUPAC2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)s1
InChIInChI=1S/C27H32OS/c1-8-20-14-15-23(29-20)24(18-12-10-9-11-13-18)19-16-21(26(2,3)4)25(28)22(17-19)27(5,6)7/h9-17H,8H2,1-7H3
InChIKeyADMSPMUKMSVOMG-UHFFFAOYSA-N
MW404.62 g/mol
LogP7.64
Rot. Bonds3

About 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 10835086) has the molecular formula C27H32OS and a molecular weight of 404.62 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one
PubChem CID10835086
Molecular FormulaC27H32OS
Molecular Weight404.62 g/mol
Exact Mass404.22
IUPAC Name2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)s1
InChIInChI=1S/C27H32OS/c1-8-20-14-15-23(29-20)24(18-12-10-9-11-13-18)19-16-21(26(2,3)4)25(28)22(17-19)27(5,6)7/h9-17H,8H2,1-7H3
InChIKeyADMSPMUKMSVOMG-UHFFFAOYSA-N
XLogP7.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one (CID 10835086) is 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one is CCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccccc2)s1.
What is the InChIKey of 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is ADMSPMUKMSVOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32OS/c1-8-20-14-15-23(29-20)24(18-12-10-9-11-13-18)19-16-21(26(2,3)4)25(28)22(17-19)27(5,6)7/h9-17H,8H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 404.62 g/mol, XLogP of 7.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(5-ethylthiophen-2-yl)-phenylmethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10835086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).