2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione

C34H33NO4S — CID 136857614

IUPAC2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(C(C2=CC(=O)C(C(C)(C)C)=CC2=O)c2ccc(/N=C/c3ccc(S)cc3)cc2)=CC1=O
InChIInChI=1S/C34H33NO4S/c1-33(2,3)26-17-28(36)24(15-30(26)38)32(25-16-31(39)27(18-29(25)37)34(4,5)6)21-9-11-22(12-10-21)35-19-20-7-13-23(40)14-8-20/h7-19,32,40H,1-6H3/b35-19+
InChIKeyHPZIHVXUTJWXLE-XZYGTATASA-N
MW551.71 g/mol
LogP6.91
Rot. Bonds5

About 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione

2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 136857614) has the molecular formula C34H33NO4S and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID136857614
Molecular FormulaC34H33NO4S
Molecular Weight551.71 g/mol
Exact Mass551.21
IUPAC Name2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)(C)C1=CC(=O)C(C(C2=CC(=O)C(C(C)(C)C)=CC2=O)c2ccc(/N=C/c3ccc(S)cc3)cc2)=CC1=O
InChIInChI=1S/C34H33NO4S/c1-33(2,3)26-17-28(36)24(15-30(26)38)32(25-16-31(39)27(18-29(25)37)34(4,5)6)21-9-11-22(12-10-21)35-19-20-7-13-23(40)14-8-20/h7-19,32,40H,1-6H3/b35-19+
InChIKeyHPZIHVXUTJWXLE-XZYGTATASA-N
XLogP6.91
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione (CID 136857614) is 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione is CC(C)(C)C1=CC(=O)C(C(C2=CC(=O)C(C(C)(C)C)=CC2=O)c2ccc(/N=C/c3ccc(S)cc3)cc2)=CC1=O.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HPZIHVXUTJWXLE-XZYGTATASA-N. The full InChI is InChI=1S/C34H33NO4S/c1-33(2,3)26-17-28(36)24(15-30(26)38)32(25-16-31(39)27(18-29(25)37)34(4,5)6)21-9-11-22(12-10-21)35-19-20-7-13-23(40)14-8-20/h7-19,32,40H,1-6H3/b35-19+.
What are the key properties of 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 551.71 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-[4-[(4-sulfanylphenyl)methylideneamino]phenyl]methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 136857614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).