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

C36H29Cl6O4+ — CID 90700699

IUPAC2-[[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
SMILESCC(C)(C)C1=CC(C=c2c(=O)c(=Cc3cc(-c4cc(Cl)c(Cl)c(Cl)c4)[o+]c(C(C)(C)C)c3)c2=O)C=C(c2cc(Cl)c(Cl)c(Cl)c2)O1
InChIInChI=1S/C36H29Cl6O4/c1-35(2,3)29-11-17(9-27(45-29)19-13-23(37)31(41)24(38)14-19)7-21-33(43)22(34(21)44)8-18-10-28(46-30(12-18)36(4,5)6)20-15-25(39)32(42)26(40)16-20/h7-17H,1-6H3/q+1/b21-7-,22-8+
InChIKeySSZFDLVYLBVORN-OXGXFOOWSA-N
MW738.34 g/mol
LogP10.27
Rot. Bonds4

About 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

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 (PubChem CID 90700699) has the molecular formula C36H29Cl6O4+ and a molecular weight of 738.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID90700699
Molecular FormulaC36H29Cl6O4+
Molecular Weight738.34 g/mol
Exact Mass735.02
IUPAC Name2-[[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
SMILESCC(C)(C)C1=CC(C=c2c(=O)c(=Cc3cc(-c4cc(Cl)c(Cl)c(Cl)c4)[o+]c(C(C)(C)C)c3)c2=O)C=C(c2cc(Cl)c(Cl)c(Cl)c2)O1
InChIInChI=1S/C36H29Cl6O4/c1-35(2,3)29-11-17(9-27(45-29)19-13-23(37)31(41)24(38)14-19)7-21-33(43)22(34(21)44)8-18-10-28(46-30(12-18)36(4,5)6)20-15-25(39)32(42)26(40)16-20/h7-17H,1-6H3/q+1/b21-7-,22-8+
InChIKeySSZFDLVYLBVORN-OXGXFOOWSA-N
XLogP10.27
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.34
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(4-chloro-3-methoxyphenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione
CID 91468074
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
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
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
(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
(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate
CID 139245126
4-[[2-tert-butyl-6-(4-methoxyphenyl)pyrylium-4-yl]methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58741846
6-tert-butyl-4-methyl-4H-1,3-dioxin-2-one
CID 89425046
2-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-4-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58725832
2-[1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
CID 58741800
(4E)-2-[(1E)-1-(2-tert-butyl-6-phenylpyran-4-ylidene)ethyl]-4-[1-(2-tert-butyl-6-phenylpyrylium-4-yl)ethylidene]-3-methoxycyclobut-2-en-1-one
CID 152776472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C1=CC(C=c2c(=O)c(=Cc3cc(-c4cc(Cl)c(Cl)c(Cl)c4)[o+]c(C(C)(C)C)c3)c2=O)C=C(c2cc(Cl)c(Cl)c(Cl)c2)O1.
What is the InChIKey of 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?
The InChIKey is SSZFDLVYLBVORN-OXGXFOOWSA-N. The full InChI is InChI=1S/C36H29Cl6O4/c1-35(2,3)29-11-17(9-27(45-29)19-13-23(37)31(41)24(38)14-19)7-21-33(43)22(34(21)44)8-18-10-28(46-30(12-18)36(4,5)6)20-15-25(39)32(42)26(40)16-20/h7-17H,1-6H3/q+1/b21-7-,22-8+.
What are the key properties of 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?
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 has a molecular weight of 738.34 g/mol, XLogP of 10.27, 4 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-(3,4,5-trichlorophenyl)-4H-pyran-4-yl]methylidene]-4-[[2-tert-butyl-6-(3,4,5-trichlorophenyl)pyrylium-4-yl]methylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 90700699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).