2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C54H56N6O6 — CID 58013350

IUPAC2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C54H56N6O6/c1-51(2,3)45-25-33(26-46(49(45)61)52(4,5)6)31-55-57-37-17-23-41(43(29-37)35-13-19-39(20-14-35)59(63)64)42-24-18-38(30-44(42)36-15-21-40(22-16-36)60(65)66)58-56-32-34-27-47(53(7,8)9)50(62)48(28-34)54(10,11)12/h13-32H,1-12H3/b57-55+,58-56+
InChIKeyHLRKVHHHBSISSG-NCCSDIRBSA-N
MW885.08 g/mol
LogP15.49
Rot. Bonds9

About 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58013350) has the molecular formula C54H56N6O6 and a molecular weight of 885.08 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58013350
Molecular FormulaC54H56N6O6
Molecular Weight885.08 g/mol
Exact Mass884.43
IUPAC Name2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C54H56N6O6/c1-51(2,3)45-25-33(26-46(49(45)61)52(4,5)6)31-55-57-37-17-23-41(43(29-37)35-13-19-39(20-14-35)59(63)64)42-24-18-38(30-44(42)36-15-21-40(22-16-36)60(65)66)58-56-32-34-27-47(53(7,8)9)50(62)48(28-34)54(10,11)12/h13-32H,1-12H3/b57-55+,58-56+
InChIKeyHLRKVHHHBSISSG-NCCSDIRBSA-N
XLogP15.49
TPSA169.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.08
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]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-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 58013350) is 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(-c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is HLRKVHHHBSISSG-NCCSDIRBSA-N. The full InChI is InChI=1S/C54H56N6O6/c1-51(2,3)45-25-33(26-46(49(45)61)52(4,5)6)31-55-57-37-17-23-41(43(29-37)35-13-19-39(20-14-35)59(63)64)42-24-18-38(30-44(42)36-15-21-40(22-16-36)60(65)66)58-56-32-34-27-47(53(7,8)9)50(62)48(28-34)54(10,11)12/h13-32H,1-12H3/b57-55+,58-56+.
What are the key properties of 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 885.08 g/mol, XLogP of 15.49, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[[[4-[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]-2-(4-nitrophenyl)phenyl]-3-(4-nitrophenyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58013350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).