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

C48H56O2Se — CID 58875905

IUPAC2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C)cc3)[se]2)cc1
InChIInChI=1S/C48H56O2Se/c1-29-15-19-31(20-16-29)41(33-25-35(45(3,4)5)43(49)36(26-33)46(6,7)8)39-23-24-40(51-39)42(32-21-17-30(2)18-22-32)34-27-37(47(9,10)11)44(50)38(28-34)48(12,13)14/h15-28H,1-14H3
InChIKeyWFPNPUHKVUUXND-UHFFFAOYSA-N
MW743.93 g/mol
LogP12.02
Rot. Bonds4

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

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58875905) has the molecular formula C48H56O2Se and a molecular weight of 743.93 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)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)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
PubChem CID58875905
Molecular FormulaC48H56O2Se
Molecular Weight743.93 g/mol
Exact Mass744.34
IUPAC Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one
SMILESCc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C)cc3)[se]2)cc1
InChIInChI=1S/C48H56O2Se/c1-29-15-19-31(20-16-29)41(33-25-35(45(3,4)5)43(49)36(26-33)46(6,7)8)39-23-24-40(51-39)42(32-21-17-30(2)18-22-32)34-27-37(47(9,10)11)44(50)38(28-34)48(12,13)14/h15-28H,1-14H3
InChIKeyWFPNPUHKVUUXND-UHFFFAOYSA-N
XLogP12.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)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)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)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)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one (CID 58875905) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)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)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)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)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one is Cc1ccc(C(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccc(C)cc3)[se]2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is WFPNPUHKVUUXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56O2Se/c1-29-15-19-31(20-16-29)41(33-25-35(45(3,4)5)43(49)36(26-33)46(6,7)8)39-23-24-40(51-39)42(32-21-17-30(2)18-22-32)34-27-37(47(9,10)11)44(50)38(28-34)48(12,13)14/h15-28H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 743.93 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 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)-(4-methylphenyl)methyl]selenophen-2-yl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58875905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).