2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione

C88H63N3O3S2 — CID 155430442

IUPAC2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione
SMILESCCN1C(=O)/C(=C\c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2N3c2c(C)cc(Cc3cccc4c3-c3ccccc3C43c4ccccc4N(c4c(C)cc(C)cc4C)c4ccc(C=c5c(=O)c6cccc7cccc(c5=O)c76)cc43)cc2C)SC1=S
InChIInChI=1S/C88H63N3O3S2/c1-7-89-85(94)78(96-86(89)95)49-56-38-40-76-72(48-56)87(66-29-11-8-24-60(66)61-25-9-12-30-67(61)87)69-32-14-16-35-74(69)91(76)82-53(5)43-57(44-54(82)6)45-59-23-20-34-71-80(59)62-26-10-13-31-68(62)88(71)70-33-15-17-36-75(70)90(81-51(3)41-50(2)42-52(81)4)77-39-37-55(47-73(77)88)46-65-83(92)63-27-18-21-58-22-19-28-64(79(58)63)84(65)93/h8-44,46-49H,7,45H2,1-6H3/b78-49+
InChIKeyIAHMVYOQZLWPLK-RGBOPQMGSA-N
MW1274.62 g/mol
LogP19.35
Rot. Bonds7

About 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione

2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione (PubChem CID 155430442) has the molecular formula C88H63N3O3S2 and a molecular weight of 1274.62 g/mol. Its IUPAC name is 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione.

Molecular Properties

Compound Name2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione
PubChem CID155430442
Molecular FormulaC88H63N3O3S2
Molecular Weight1274.62 g/mol
Exact Mass1273.43
IUPAC Name2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione
SMILESCCN1C(=O)/C(=C\c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2N3c2c(C)cc(Cc3cccc4c3-c3ccccc3C43c4ccccc4N(c4c(C)cc(C)cc4C)c4ccc(C=c5c(=O)c6cccc7cccc(c5=O)c76)cc43)cc2C)SC1=S
InChIInChI=1S/C88H63N3O3S2/c1-7-89-85(94)78(96-86(89)95)49-56-38-40-76-72(48-56)87(66-29-11-8-24-60(66)61-25-9-12-30-67(61)87)69-32-14-16-35-74(69)91(76)82-53(5)43-57(44-54(82)6)45-59-23-20-34-71-80(59)62-26-10-13-31-68(62)88(71)70-33-15-17-36-75(70)90(81-51(3)41-50(2)42-52(81)4)77-39-37-55(47-73(77)88)46-65-83(92)63-27-18-21-58-22-19-28-64(79(58)63)84(65)93/h8-44,46-49H,7,45H2,1-6H3/b78-49+
InChIKeyIAHMVYOQZLWPLK-RGBOPQMGSA-N
XLogP19.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001274.62
LogP ≤ 519.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione with MolForge

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Related Compounds

1,3-dimethyl-2-sulfanylidene-5-[[9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]-1,3-diazinane-4,6-dione;1,3-dimethyl-5-[[9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]-1,3-diazinane-2,4,6-trione;(5Z)-3-ethyl-2-sulfanylidene-5-[[9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]-1,3-thiazolidin-4-one;5-[(9'-phenylspiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 159443087
3-ethyl-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2889628
3-ethyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2890509
(5Z)-3-ethyl-5-[(9-methylcarbazol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 15375095
(5E)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252231
3-ethyl-5-[(3-fluoro-4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3895030
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
4'-[4,5-bis(10-ethylspiro[acridine-9,9'-fluorene]-4-yl)anthracen-9-yl]-10-ethylspiro[acridine-9,9'-fluorene]
CID 155334962
3-ethyl-5-[[3-fluoro-4-(2-fluorophenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91942690
3-ethyl-5-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1346761
(5Z)-3-benzyl-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6244801
(5Z)-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 96867557

Frequently Asked Questions

What is the IUPAC name of 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione?
The IUPAC name of 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione (CID 155430442) is 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione.
What is the SMILES notation for 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione?
The canonical SMILES for 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione is CCN1C(=O)/C(=C\c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2N3c2c(C)cc(Cc3cccc4c3-c3ccccc3C43c4ccccc4N(c4c(C)cc(C)cc4C)c4ccc(C=c5c(=O)c6cccc7cccc(c5=O)c76)cc43)cc2C)SC1=S.
What is the InChIKey of 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione?
The InChIKey is IAHMVYOQZLWPLK-RGBOPQMGSA-N. The full InChI is InChI=1S/C88H63N3O3S2/c1-7-89-85(94)78(96-86(89)95)49-56-38-40-76-72(48-56)87(66-29-11-8-24-60(66)61-25-9-12-30-67(61)87)69-32-14-16-35-74(69)91(76)82-53(5)43-57(44-54(82)6)45-59-23-20-34-71-80(59)62-26-10-13-31-68(62)88(71)70-33-15-17-36-75(70)90(81-51(3)41-50(2)42-52(81)4)77-39-37-55(47-73(77)88)46-65-83(92)63-27-18-21-58-22-19-28-64(79(58)63)84(65)93/h8-44,46-49H,7,45H2,1-6H3/b78-49+.
What are the key properties of 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione?
2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione has a molecular weight of 1274.62 g/mol, XLogP of 19.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4'-[[4-[2-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[acridine-9,9'-fluorene]-10-yl]-3,5-dimethylphenyl]methyl]-10-(2,4,6-trimethylphenyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]phenalene-1,3-dione is sourced from PubChem (CID 155430442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).