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

C45H54Cl2N4O2 — CID 22899882

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

2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 22899882) has the molecular formula C45H54Cl2N4O2 and a molecular weight of 753.86 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 22899882
• Molecular Formula: C45H54Cl2N4O2
• Molecular Weight: 753.86 g/mol
• Exact Mass: 752.36
• IUPAC Name: 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3)cc2Cl)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C45H54Cl2N4O2/c1-41(2,3)31-19-27(20-32(39(31)52)42(4,5)6)25-48-50-37-17-15-29(23-35(37)46)45(13,14)30-16-18-38(36(47)24-30)51-49-26-28-21-33(43(7,8)9)40(53)34(22-28)44(10,11)12/h15-26H,1-14H3/b50-48+,51-49+
• InChIKey: HIEMSIRHTGCFBT-BSLTZQBWSA-N
• XLogP: 14.31
• TPSA: 83.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 22899882) is 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)c(Cl)c3)cc2Cl)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is HIEMSIRHTGCFBT-BSLTZQBWSA-N. The full InChI is InChI=1S/C45H54Cl2N4O2/c1-41(2,3)31-19-27(20-32(39(31)52)42(4,5)6)25-48-50-37-17-15-29(23-35(37)46)45(13,14)30-16-18-38(36(47)24-30)51-49-26-28-21-33(43(7,8)9)40(53)34(22-28)44(10,11)12/h15-26H,1-14H3/b50-48+,51-49+.

What are the key properties of 2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 753.86 g/mol, XLogP of 14.31, 6 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-[[[2-chloro-4-[2-[3-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 22899882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).