2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one

C66H68N4O2 — CID 132966147

IUPAC2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(-c2nc3c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c4nc(-c5ccc(C)cc5)c(-c5ccc(C)cc5)nc4c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C66H68N4O2/c1-37-17-25-41(26-18-37)53-54(42-27-19-38(2)20-28-42)68-58-52(46-35-49(65(11,12)13)62(72)50(36-46)66(14,15)16)60-59(51(57(58)67-53)45-33-47(63(5,6)7)61(71)48(34-45)64(8,9)10)69-55(43-29-21-39(3)22-30-43)56(70-60)44-31-23-40(4)24-32-44/h17-36H,1-16H3
InChIKeyNOPYSLVBLXEECE-UHFFFAOYSA-N
MW949.30 g/mol
LogP14.83
Rot. Bonds4

About 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 132966147) has the molecular formula C66H68N4O2 and a molecular weight of 949.30 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]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)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID132966147
Molecular FormulaC66H68N4O2
Molecular Weight949.30 g/mol
Exact Mass948.53
IUPAC Name2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(-c2nc3c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c4nc(-c5ccc(C)cc5)c(-c5ccc(C)cc5)nc4c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C66H68N4O2/c1-37-17-25-41(26-18-37)53-54(42-27-19-38(2)20-28-42)68-58-52(46-35-49(65(11,12)13)62(72)50(36-46)66(14,15)16)60-59(51(57(58)67-53)45-33-47(63(5,6)7)61(71)48(34-45)64(8,9)10)69-55(43-29-21-39(3)22-30-43)56(70-60)44-31-23-40(4)24-32-44/h17-36H,1-16H3
InChIKeyNOPYSLVBLXEECE-UHFFFAOYSA-N
XLogP14.83
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.30
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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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)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]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)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one (CID 132966147) is 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]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)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]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)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(-c2nc3c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c4nc(-c5ccc(C)cc5)c(-c5ccc(C)cc5)nc4c(=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c3nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is NOPYSLVBLXEECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H68N4O2/c1-37-17-25-41(26-18-37)53-54(42-27-19-38(2)20-28-42)68-58-52(46-35-49(65(11,12)13)62(72)50(36-46)66(14,15)16)60-59(51(57(58)67-53)45-33-47(63(5,6)7)61(71)48(34-45)64(8,9)10)69-55(43-29-21-39(3)22-30-43)56(70-60)44-31-23-40(4)24-32-44/h17-36H,1-16H3.
What are the key properties of 2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 949.30 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 132966147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).