(2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]

C42H39NO3 — CID 145263158

IUPAC(2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]
SMILESC=C/C=C\C=C1/Oc2ccccc2C12C=CC(C)(C)O2.CC1(C)C=CC2(O1)c1ccccc1N(c1ccccc1)c1ccccc12
InChIInChI=1S/C24H21NO.C18H18O2/c1-23(2)16-17-24(26-23)19-12-6-8-14-21(19)25(18-10-4-3-5-11-18)22-15-9-7-13-20(22)24;1-4-5-6-11-16-18(13-12-17(2,3)20-18)14-9-7-8-10-15(14)19-16/h3-17H,1-2H3;4-13H,1H2,2-3H3/b;6-5-,16-11-
InChIKeyNAXACEVVBIVAML-WHJBREQBSA-N
MW605.78 g/mol
LogP10.34
Rot. Bonds3

About (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]

(2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan] (PubChem CID 145263158) has the molecular formula C42H39NO3 and a molecular weight of 605.78 g/mol. Its IUPAC name is (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan].

Molecular Properties

Compound Name(2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]
PubChem CID145263158
Molecular FormulaC42H39NO3
Molecular Weight605.78 g/mol
Exact Mass605.29
IUPAC Name(2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]
SMILESC=C/C=C\C=C1/Oc2ccccc2C12C=CC(C)(C)O2.CC1(C)C=CC2(O1)c1ccccc1N(c1ccccc1)c1ccccc12
InChIInChI=1S/C24H21NO.C18H18O2/c1-23(2)16-17-24(26-23)19-12-6-8-14-21(19)25(18-10-4-3-5-11-18)22-15-9-7-13-20(22)24;1-4-5-6-11-16-18(13-12-17(2,3)20-18)14-9-7-8-10-15(14)19-16/h3-17H,1-2H3;4-13H,1H2,2-3H3/b;6-5-,16-11-
InChIKeyNAXACEVVBIVAML-WHJBREQBSA-N
XLogP10.34
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.78
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]?
The IUPAC name of (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan] (CID 145263158) is (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan].
What is the SMILES notation for (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]?
The canonical SMILES for (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan] is C=C/C=C\C=C1/Oc2ccccc2C12C=CC(C)(C)O2.CC1(C)C=CC2(O1)c1ccccc1N(c1ccccc1)c1ccccc12.
What is the InChIKey of (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]?
The InChIKey is NAXACEVVBIVAML-WHJBREQBSA-N. The full InChI is InChI=1S/C24H21NO.C18H18O2/c1-23(2)16-17-24(26-23)19-12-6-8-14-21(19)25(18-10-4-3-5-11-18)22-15-9-7-13-20(22)24;1-4-5-6-11-16-18(13-12-17(2,3)20-18)14-9-7-8-10-15(14)19-16/h3-17H,1-2H3;4-13H,1H2,2-3H3/b;6-5-,16-11-.
What are the key properties of (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan]?
(2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan] has a molecular weight of 605.78 g/mol, XLogP of 10.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5',5'-dimethyl-2-[(2Z)-penta-2,4-dienylidene]spiro[1-benzofuran-3,2'-furan];5',5'-dimethyl-10-phenylspiro[acridine-9,2'-furan] is sourced from PubChem (CID 145263158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).