1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione

C30H34O2 — CID 91474130

IUPAC1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
SMILESCc1cc(C(C)(C)C)cc(C)c1C#CC(=O)C(=O)C#Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C30H34O2/c1-19-15-23(29(5,6)7)16-20(2)25(19)11-13-27(31)28(32)14-12-26-21(3)17-24(18-22(26)4)30(8,9)10/h15-18H,1-10H3
InChIKeyWEMZIYUDCRMGBH-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.06
Rot. Bonds1

About 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione

1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione (PubChem CID 91474130) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione.

Molecular Properties

Compound Name1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
PubChem CID91474130
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
SMILESCc1cc(C(C)(C)C)cc(C)c1C#CC(=O)C(=O)C#Cc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C30H34O2/c1-19-15-23(29(5,6)7)16-20(2)25(19)11-13-27(31)28(32)14-12-26-21(3)17-24(18-22(26)4)30(8,9)10/h15-18H,1-10H3
InChIKeyWEMZIYUDCRMGBH-UHFFFAOYSA-N
XLogP6.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione?
The IUPAC name of 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione (CID 91474130) is 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione.
What is the SMILES notation for 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione?
The canonical SMILES for 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione is Cc1cc(C(C)(C)C)cc(C)c1C#CC(=O)C(=O)C#Cc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione?
The InChIKey is WEMZIYUDCRMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O2/c1-19-15-23(29(5,6)7)16-20(2)25(19)11-13-27(31)28(32)14-12-26-21(3)17-24(18-22(26)4)30(8,9)10/h15-18H,1-10H3.
What are the key properties of 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione?
1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione has a molecular weight of 426.60 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione is sourced from PubChem (CID 91474130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).