2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

C29H42O — CID 21301916

IUPAC2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
SMILESC=c1c(C(C)(C)C)cc(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1C(C)(C)C
InChIInChI=1S/C29H42O/c1-18-21(26(2,3)4)14-19(15-22(18)27(5,6)7)20-16-23(28(8,9)10)25(30)24(17-20)29(11,12)13/h14-17H,1H2,2-13H3
InChIKeyGPUTYPUKGYMEFP-UHFFFAOYSA-N
MW406.65 g/mol
LogP6.37
Rot. Bonds

About 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one (PubChem CID 21301916) has the molecular formula C29H42O and a molecular weight of 406.65 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
PubChem CID21301916
Molecular FormulaC29H42O
Molecular Weight406.65 g/mol
Exact Mass406.32
IUPAC Name2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
SMILESC=c1c(C(C)(C)C)cc(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1C(C)(C)C
InChIInChI=1S/C29H42O/c1-18-21(26(2,3)4)14-19(15-22(18)27(5,6)7)20-16-23(28(8,9)10)25(30)24(17-20)29(11,12)13/h14-17H,1H2,2-13H3
InChIKeyGPUTYPUKGYMEFP-UHFFFAOYSA-N
XLogP6.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one (CID 21301916) is 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one is C=c1c(C(C)(C)C)cc(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
The InChIKey is GPUTYPUKGYMEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O/c1-18-21(26(2,3)4)14-19(15-22(18)27(5,6)7)20-16-23(28(8,9)10)25(30)24(17-20)29(11,12)13/h14-17H,1H2,2-13H3.
What are the key properties of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one has a molecular weight of 406.65 g/mol, XLogP of 6.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21301916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).