2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione

C38H26Br4ClO4+ — CID 91424541

IUPAC2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
SMILESCC(C)(C)C1=CC(C=c2c(=O)c(=Cc3cc(-c4ccc(Br)c(Br)c4)[o+]c(-c4ccccc4Cl)c3)c2=O)C=C(c2ccc(Br)c(Br)c2)O1
InChIInChI=1S/C38H26Br4ClO4/c1-38(2,3)35-17-21(15-33(47-35)23-9-11-28(40)30(42)19-23)13-26-36(44)25(37(26)45)12-20-14-32(22-8-10-27(39)29(41)18-22)46-34(16-20)24-6-4-5-7-31(24)43/h4-19,21H,1-3H3/q+1/b25-12-,26-13+
InChIKeyCJNZLASPDYTTJW-IJJAZOQUSA-N
MW901.69 g/mol
LogP10.42
Rot. Bonds5

About 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione

2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione (PubChem CID 91424541) has the molecular formula C38H26Br4ClO4+ and a molecular weight of 901.69 g/mol. Its IUPAC name is 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
PubChem CID91424541
Molecular FormulaC38H26Br4ClO4+
Molecular Weight901.69 g/mol
Exact Mass896.82
IUPAC Name2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
SMILESCC(C)(C)C1=CC(C=c2c(=O)c(=Cc3cc(-c4ccc(Br)c(Br)c4)[o+]c(-c4ccccc4Cl)c3)c2=O)C=C(c2ccc(Br)c(Br)c2)O1
InChIInChI=1S/C38H26Br4ClO4/c1-38(2,3)35-17-21(15-33(47-35)23-9-11-28(40)30(42)19-23)13-26-36(44)25(37(26)45)12-20-14-32(22-8-10-27(39)29(41)18-22)46-34(16-20)24-6-4-5-7-31(24)43/h4-19,21H,1-3H3/q+1/b25-12-,26-13+
InChIKeyCJNZLASPDYTTJW-IJJAZOQUSA-N
XLogP10.42
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.69
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 90700699
2-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]-4H-pyran-4-yl]methylidene]-4-[[2-(3,4-dichlorophenyl)-6-[2-(3-methylbutoxymethyl)phenyl]pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 91211315
2-[[2-tert-butyl-6-(3,4-dibromophenyl)pyran-4-ylidene]methyl]-4-[[2-tert-butyl-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58741832
(4E)-2-[(E)-[2-(2-chlorophenyl)-6-(4-chlorophenyl)pyran-4-ylidene]methyl]-4-[[2-(2-chlorophenyl)-6-(4-chlorophenyl)-4H-pyran-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 163540142
(4Z)-2-(2-bromophenyl)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669182
(4Z)-2-(2-chlorophenyl)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664178
1-bromo-4-(2-chlorophenyl)benzene
CID 12939408
2-bromo-5-(2-chlorophenyl)phenol
CID 171383319
4-[[2-(4-chloro-3-ethylphenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyrylium-4-yl]methylidene]-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(3-methylbutoxy)propan-2-yl]pyran-4-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163426966
(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 96843329
(4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673241
(4Z)-2-[(Z)-[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyran-4-ylidene]methyl]-4-[[2-(3,4-dichlorophenyl)-6-[2-methyl-1-(2-methylpropoxy)propan-2-yl]pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 177404398

Frequently Asked Questions

What is the IUPAC name of 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The IUPAC name of 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione (CID 91424541) is 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione.
What is the SMILES notation for 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The canonical SMILES for 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is CC(C)(C)C1=CC(C=c2c(=O)c(=Cc3cc(-c4ccc(Br)c(Br)c4)[o+]c(-c4ccccc4Cl)c3)c2=O)C=C(c2ccc(Br)c(Br)c2)O1.
What is the InChIKey of 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
The InChIKey is CJNZLASPDYTTJW-IJJAZOQUSA-N. The full InChI is InChI=1S/C38H26Br4ClO4/c1-38(2,3)35-17-21(15-33(47-35)23-9-11-28(40)30(42)19-23)13-26-36(44)25(37(26)45)12-20-14-32(22-8-10-27(39)29(41)18-22)46-34(16-20)24-6-4-5-7-31(24)43/h4-19,21H,1-3H3/q+1/b25-12-,26-13+.
What are the key properties of 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione?
2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione has a molecular weight of 901.69 g/mol, XLogP of 10.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-tert-butyl-6-(3,4-dibromophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-(2-chlorophenyl)-6-(3,4-dibromophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 91424541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).