(5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione

C48H45N2O5PS — CID 170406798

IUPAC(5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCn1c2ccc(/C=C3/SC(=O)N(Cc4ccc(P(=O)(C(=O)c5c(C)cc(C)cc5C)C(=O)c5c(C)cc(C)cc5C)cc4)C3=O)cc2c2c3c(ccc21)CCC3
InChIInChI=1S/C48H45N2O5PS/c1-8-49-39-18-14-34(24-38(39)44-37-11-9-10-35(37)15-19-40(44)49)25-41-45(51)50(48(54)57-41)26-33-12-16-36(17-13-33)56(55,46(52)42-29(4)20-27(2)21-30(42)5)47(53)43-31(6)22-28(3)23-32(43)7/h12-25H,8-11,26H2,1-7H3/b41-25+
InChIKeyWDYTUGSZPFFUNO-UACWCTJZSA-N
MW792.94 g/mol
LogP11.06
Rot. Bonds9

About (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 170406798) has the molecular formula C48H45N2O5PS and a molecular weight of 792.94 g/mol. Its IUPAC name is (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID170406798
Molecular FormulaC48H45N2O5PS
Molecular Weight792.94 g/mol
Exact Mass792.28
IUPAC Name(5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCn1c2ccc(/C=C3/SC(=O)N(Cc4ccc(P(=O)(C(=O)c5c(C)cc(C)cc5C)C(=O)c5c(C)cc(C)cc5C)cc4)C3=O)cc2c2c3c(ccc21)CCC3
InChIInChI=1S/C48H45N2O5PS/c1-8-49-39-18-14-34(24-38(39)44-37-11-9-10-35(37)15-19-40(44)49)25-41-45(51)50(48(54)57-41)26-33-12-16-36(17-13-33)56(55,46(52)42-29(4)20-27(2)21-30(42)5)47(53)43-31(6)22-28(3)23-32(43)7/h12-25H,8-11,26H2,1-7H3/b41-25+
InChIKeyWDYTUGSZPFFUNO-UACWCTJZSA-N
XLogP11.06
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 170406798) is (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCn1c2ccc(/C=C3/SC(=O)N(Cc4ccc(P(=O)(C(=O)c5c(C)cc(C)cc5C)C(=O)c5c(C)cc(C)cc5C)cc4)C3=O)cc2c2c3c(ccc21)CCC3.
What is the InChIKey of (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WDYTUGSZPFFUNO-UACWCTJZSA-N. The full InChI is InChI=1S/C48H45N2O5PS/c1-8-49-39-18-14-34(24-38(39)44-37-11-9-10-35(37)15-19-40(44)49)25-41-45(51)50(48(54)57-41)26-33-12-16-36(17-13-33)56(55,46(52)42-29(4)20-27(2)21-30(42)5)47(53)43-31(6)22-28(3)23-32(43)7/h12-25H,8-11,26H2,1-7H3/b41-25+.
What are the key properties of (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 792.94 g/mol, XLogP of 11.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[[4-bis(2,4,6-trimethylbenzoyl)phosphorylphenyl]methyl]-5-[(6-ethyl-2,3-dihydro-1H-cyclopenta[c]carbazol-9-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 170406798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).