7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile

C57H41N3O4S — CID 140745658

IUPAC7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile
SMILES[C-]#[N+]c1c(N2c3ccc(-c4ccccc4)cc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccccc4)ccc32)c(C#N)c2c(c1S(=O)(=O)c1ccccc1)C(C)(C)OC2(C)C
InChIInChI=1S/C57H41N3O4S/c1-55(2)50-41(35-58)53(52(59-5)54(51(50)56(3,4)64-55)65(61,62)40-23-13-8-14-24-40)60-46-31-29-38(36-19-9-6-10-20-36)33-44(46)57(45-34-39(30-32-47(45)60)37-21-11-7-12-22-37)42-25-15-17-27-48(42)63-49-28-18-16-26-43(49)57/h6-34H,1-4H3
InChIKeySOPNZIGTRJIIJV-UHFFFAOYSA-N
MW864.04 g/mol
LogP14.05
Rot. Bonds5

About 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile

7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile (PubChem CID 140745658) has the molecular formula C57H41N3O4S and a molecular weight of 864.04 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile.

Molecular Properties

Compound Name7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile
PubChem CID140745658
Molecular FormulaC57H41N3O4S
Molecular Weight864.04 g/mol
Exact Mass863.28
IUPAC Name7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile
SMILES[C-]#[N+]c1c(N2c3ccc(-c4ccccc4)cc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccccc4)ccc32)c(C#N)c2c(c1S(=O)(=O)c1ccccc1)C(C)(C)OC2(C)C
InChIInChI=1S/C57H41N3O4S/c1-55(2)50-41(35-58)53(52(59-5)54(51(50)56(3,4)64-55)65(61,62)40-23-13-8-14-24-40)60-46-31-29-38(36-19-9-6-10-20-36)33-44(46)57(45-34-39(30-32-47(45)60)37-21-11-7-12-22-37)42-25-15-17-27-48(42)63-49-28-18-16-26-43(49)57/h6-34H,1-4H3
InChIKeySOPNZIGTRJIIJV-UHFFFAOYSA-N
XLogP14.05
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.04
LogP ≤ 514.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(benzenesulfonyl)-5,6-bis(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile
CID 122607563
4,6-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-7-isocyano-2,2-dimethylindene-5-carbonitrile
CID 140745744
5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
CID 140745694
1-(benzenesulfonyl)-5,5a-bis(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-1,3,3-trimethyl-6,6a-dihydrocyclopropa[e][2]benzofuran-4-carbonitrile
CID 123505478
5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
CID 122609789
2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
5,6,7-tris(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4-carbonitrile
CID 122607612
6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
6,7-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-2,2-dimethylindene-4,5-dicarbonitrile
CID 122609902
3-[7'-[4-(benzenesulfonyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-6-isocyano-9-phenylcarbazole
CID 140711796
3-[[4-[(3-cyano-2,6-difluoro-5-isocyano-4-phenoxazin-10-ylphenoxy)methoxy]-2,5-bis(9,9-diethyl-7-phenylfluoren-2-yl)phenoxy]methoxy]-2,4-difluoro-5-isocyano-6-phenoxazin-10-ylbenzonitrile
CID 148623602
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile?
The IUPAC name of 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile (CID 140745658) is 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile.
What is the SMILES notation for 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile?
The canonical SMILES for 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile is [C-]#[N+]c1c(N2c3ccc(-c4ccccc4)cc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccccc4)ccc32)c(C#N)c2c(c1S(=O)(=O)c1ccccc1)C(C)(C)OC2(C)C.
What is the InChIKey of 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile?
The InChIKey is SOPNZIGTRJIIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41N3O4S/c1-55(2)50-41(35-58)53(52(59-5)54(51(50)56(3,4)64-55)65(61,62)40-23-13-8-14-24-40)60-46-31-29-38(36-19-9-6-10-20-36)33-44(46)57(45-34-39(30-32-47(45)60)37-21-11-7-12-22-37)42-25-15-17-27-48(42)63-49-28-18-16-26-43(49)57/h6-34H,1-4H3.
What are the key properties of 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile?
7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile has a molecular weight of 864.04 g/mol, XLogP of 14.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-5-(2,7-diphenylspiro[acridine-9,9'-xanthene]-10-yl)-6-isocyano-1,1,3,3-tetramethyl-2-benzofuran-4-carbonitrile is sourced from PubChem (CID 140745658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).