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

C93H65N3O5S — CID 123505478

IUPAC1-(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
SMILESCC1(C)OC(C)(S(=O)(=O)c2ccccc2)C2=C1C(C#N)=C(N1c3ccc(-c4ccccc4)cc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccccc4)ccc31)C1(N3c4ccc(-c5ccccc5)cc4C4(c5ccccc5Oc5ccccc54)c4cc(-c5ccccc5)ccc43)CC21
InChIInChI=1S/C93H65N3O5S/c1-89(2)86-68(58-94)88(95-78-49-45-63(59-27-9-4-10-28-59)53-73(78)92(74-54-64(46-50-79(74)95)60-29-11-5-12-30-60)69-37-19-23-41-82(69)99-83-42-24-20-38-70(83)92)91(57-77(91)87(86)90(3,101-89)102(97,98)67-35-17-8-18-36-67)96-80-51-47-65(61-31-13-6-14-32-61)55-75(80)93(76-56-66(48-52-81(76)96)62-33-15-7-16-34-62)71-39-21-25-43-84(71)100-85-44-26-22-40-72(85)93/h4-56,77H,57H2,1-3H3
InChIKeyCGTWZPIIMWNYDZ-UHFFFAOYSA-N
MW1336.63 g/mol
LogP21.78
Rot. Bonds8

About 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

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 (PubChem CID 123505478) has the molecular formula C93H65N3O5S and a molecular weight of 1336.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID123505478
Molecular FormulaC93H65N3O5S
Molecular Weight1336.63 g/mol
Exact Mass1335.46
IUPAC Name1-(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
SMILESCC1(C)OC(C)(S(=O)(=O)c2ccccc2)C2=C1C(C#N)=C(N1c3ccc(-c4ccccc4)cc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccccc4)ccc31)C1(N3c4ccc(-c5ccccc5)cc4C4(c5ccccc5Oc5ccccc54)c4cc(-c5ccccc5)ccc43)CC21
InChIInChI=1S/C93H65N3O5S/c1-89(2)86-68(58-94)88(95-78-49-45-63(59-27-9-4-10-28-59)53-73(78)92(74-54-64(46-50-79(74)95)60-29-11-5-12-30-60)69-37-19-23-41-82(69)99-83-42-24-20-38-70(83)92)91(57-77(91)87(86)90(3,101-89)102(97,98)67-35-17-8-18-36-67)96-80-51-47-65(61-31-13-6-14-32-61)55-75(80)93(76-56-66(48-52-81(76)96)62-33-15-7-16-34-62)71-39-21-25-43-84(71)100-85-44-26-22-40-72(85)93/h4-56,77H,57H2,1-3H3
InChIKeyCGTWZPIIMWNYDZ-UHFFFAOYSA-N
XLogP21.78
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.63
LogP ≤ 521.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
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
2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
10-(3-phenyl-9,9'-spirobi[xanthene]-3'-yl)phenoxazine
CID 118698598
2-phenyl-10,10'-bis(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465104
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139924
10-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[acridine-9,9'-xanthene]
CID 146654706
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2,7-diphenylspiro[acridine-9,9'-xanthene]
CID 121382487
4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile
CID 135140303
7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 147845671
2-(9,9-dimethyl-7-phenylxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OC(C)(S(=O)(=O)c2ccccc2)C2=C1C(C#N)=C(N1c3ccc(-c4ccccc4)cc3C3(c4ccccc4Oc4ccccc43)c3cc(-c4ccccc4)ccc31)C1(N3c4ccc(-c5ccccc5)cc4C4(c5ccccc5Oc5ccccc54)c4cc(-c5ccccc5)ccc43)CC21.
What is the InChIKey of 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?
The InChIKey is CGTWZPIIMWNYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H65N3O5S/c1-89(2)86-68(58-94)88(95-78-49-45-63(59-27-9-4-10-28-59)53-73(78)92(74-54-64(46-50-79(74)95)60-29-11-5-12-30-60)69-37-19-23-41-82(69)99-83-42-24-20-38-70(83)92)91(57-77(91)87(86)90(3,101-89)102(97,98)67-35-17-8-18-36-67)96-80-51-47-65(61-31-13-6-14-32-61)55-75(80)93(76-56-66(48-52-81(76)96)62-33-15-7-16-34-62)71-39-21-25-43-84(71)100-85-44-26-22-40-72(85)93/h4-56,77H,57H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1336.63 g/mol, XLogP of 21.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123505478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).