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

C46H48Cl4N4O2S — CID 58793410

IUPAC2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2cc(Cl)cc(Cl)c2)c2ccc(C(/N=N/c3cc(Cl)cc(Cl)c3)=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/C46H48Cl4N4O2S/c1-43(2,3)33-15-25(16-34(41(33)55)44(4,5)6)39(53-51-31-21-27(47)19-28(48)22-31)37-13-14-38(57-37)40(54-52-32-23-29(49)20-30(50)24-32)26-17-35(45(7,8)9)42(56)36(18-26)46(10,11)12/h13-24H,1-12H3/b53-51+,54-52+
InChIKeyKCTGTERBSMJGRT-NQOGYPPHSA-N
MW862.79 g/mol
LogP16.41
Rot. Bonds6

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

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58793410) has the molecular formula C46H48Cl4N4O2S and a molecular weight of 862.79 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58793410
Molecular FormulaC46H48Cl4N4O2S
Molecular Weight862.79 g/mol
Exact Mass860.23
IUPAC Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(/N=N/c2cc(Cl)cc(Cl)c2)c2ccc(C(/N=N/c3cc(Cl)cc(Cl)c3)=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/C46H48Cl4N4O2S/c1-43(2,3)33-15-25(16-34(41(33)55)44(4,5)6)39(53-51-31-21-27(47)19-28(48)22-31)37-13-14-38(57-37)40(54-52-32-23-29(49)20-30(50)24-32)26-17-35(45(7,8)9)42(56)36(18-26)46(10,11)12/h13-24H,1-12H3/b53-51+,54-52+
InChIKeyKCTGTERBSMJGRT-NQOGYPPHSA-N
XLogP16.41
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.79
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58793410) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(/N=N/c2cc(Cl)cc(Cl)c2)c2ccc(C(/N=N/c3cc(Cl)cc(Cl)c3)=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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is KCTGTERBSMJGRT-NQOGYPPHSA-N. The full InChI is InChI=1S/C46H48Cl4N4O2S/c1-43(2,3)33-15-25(16-34(41(33)55)44(4,5)6)39(53-51-31-21-27(47)19-28(48)22-31)37-13-14-38(57-37)40(54-52-32-23-29(49)20-30(50)24-32)26-17-35(45(7,8)9)42(56)36(18-26)46(10,11)12/h13-24H,1-12H3/b53-51+,54-52+.
What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 862.79 g/mol, XLogP of 16.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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)-[(3,5-dichlorophenyl)diazenyl]methyl]thiophen-2-yl]-[(3,5-dichlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58793410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).