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

C46H52O2Se — CID 58875874

IUPAC2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccccc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc3)[se]2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C46H52O2Se/c1-43(2,3)33-25-31(26-34(41(33)47)44(4,5)6)39(29-19-15-13-16-20-29)37-23-24-38(49-37)40(30-21-17-14-18-22-30)32-27-35(45(7,8)9)42(48)36(28-32)46(10,11)12/h13-28H,1-12H3
InChIKeyVULZUTPJCFUFIJ-UHFFFAOYSA-N
MW715.88 g/mol
LogP11.40
Rot. Bonds4

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

2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 58875874) has the molecular formula C46H52O2Se and a molecular weight of 715.88 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
PubChem CID58875874
Molecular FormulaC46H52O2Se
Molecular Weight715.88 g/mol
Exact Mass716.31
IUPAC Name2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccccc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc3)[se]2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C46H52O2Se/c1-43(2,3)33-25-31(26-34(41(33)47)44(4,5)6)39(29-19-15-13-16-20-29)37-23-24-38(49-37)40(30-21-17-14-18-22-30)32-27-35(45(7,8)9)42(48)36(28-32)46(10,11)12/h13-28H,1-12H3
InChIKeyVULZUTPJCFUFIJ-UHFFFAOYSA-N
XLogP11.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.88
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one (CID 58875874) is 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2ccccc2)c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3ccccc3)[se]2)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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is VULZUTPJCFUFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52O2Se/c1-43(2,3)33-25-31(26-34(41(33)47)44(4,5)6)39(29-19-15-13-16-20-29)37-23-24-38(49-37)40(30-21-17-14-18-22-30)32-27-35(45(7,8)9)42(48)36(28-32)46(10,11)12/h13-28H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[[5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 715.88 g/mol, XLogP of 11.40, 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)-phenylmethyl]selenophen-2-yl]-phenylmethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58875874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).