[2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide

C35H42N2O2S — CID 139245136

IUPAC[2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide
SMILESCC(C)(C)C1=CC(=CC2=C(C(=C=[N-])C#N)/C(=C/c3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3)C2=S)C=C(C(C)(C)C)O1
InChIInChI=1S/C35H42N2O2S/c1-32(2,3)26-15-21(16-27(38-26)33(4,5)6)13-24-30(23(19-36)20-37)25(31(24)40)14-22-17-28(34(7,8)9)39-29(18-22)35(10,11)12/h13-18H,1-12H3
InChIKeyNDWOLPKLMRYLKF-UHFFFAOYSA-N
MW554.80 g/mol
LogP9.72
Rot. Bonds3

About [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide

[2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide (PubChem CID 139245136) has the molecular formula C35H42N2O2S and a molecular weight of 554.80 g/mol. Its IUPAC name is [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide
PubChem CID139245136
Molecular FormulaC35H42N2O2S
Molecular Weight554.80 g/mol
Exact Mass554.30
IUPAC Name[2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide
SMILESCC(C)(C)C1=CC(=CC2=C(C(=C=[N-])C#N)/C(=C/c3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3)C2=S)C=C(C(C)(C)C)O1
InChIInChI=1S/C35H42N2O2S/c1-32(2,3)26-15-21(16-27(38-26)33(4,5)6)13-24-30(23(19-36)20-37)25(31(24)40)14-22-17-28(34(7,8)9)39-29(18-22)35(10,11)12/h13-18H,1-12H3
InChIKeyNDWOLPKLMRYLKF-UHFFFAOYSA-N
XLogP9.72
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.80
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-oxocyclobutene-1-thiolate
CID 139245126
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-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
(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-nitrosoacetonitrile
CID 143477566
2,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobutane-1,3-diol
CID 59806361
2-[(2,6-ditert-butylpyran-4-ylidene)methyl]thieno[3,2-b]thiophene-5-carbaldehyde
CID 71812655
2-[[2-tert-butyl-6-(2-methoxyphenyl)pyran-4-ylidene]methyl]-4-[1-[2-tert-butyl-6-(2-methoxyphenyl)pyrylium-4-yl]ethylidene]-3-oxocyclobuten-1-olate
CID 59817225
2,6-ditert-butyl-4-[3-(2,6-ditert-butyltelluropyran-4-ylidene)prop-1-enyl]pyrylium chloride
CID 173390032
4-[(2,6-ditert-butyl-3-sulfanylpyrylium-4-yl)methylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 173329790
2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
CID 6261641
2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
CID 53422956
2-[2-tert-butyl-6-[(E)-2-(8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)ethenyl]pyran-4-ylidene]propanedinitrile
CID 171441412

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide (CID 139245136) is [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide is CC(C)(C)C1=CC(=CC2=C(C(=C=[N-])C#N)/C(=C/c3cc(C(C)(C)C)[o+]c(C(C)(C)C)c3)C2=S)C=C(C(C)(C)C)O1.
What is the InChIKey of [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide?
The InChIKey is NDWOLPKLMRYLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2S/c1-32(2,3)26-15-21(16-27(38-26)33(4,5)6)13-24-30(23(19-36)20-37)25(31(24)40)14-22-17-28(34(7,8)9)39-29(18-22)35(10,11)12/h13-18H,1-12H3.
What are the key properties of [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide?
[2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide has a molecular weight of 554.80 g/mol, XLogP of 9.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[(4Z)-2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-4-[(2,6-ditert-butylpyrylium-4-yl)methylidene]-3-sulfanylidenecyclobuten-1-yl]ethenylidene]azanide is sourced from PubChem (CID 139245136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).