2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile

C48H27NO2S — CID 165387628

IUPAC2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccc2c(c1)C1(C3=C(Sc4ccccc4O3)c3c1oc1ccccc31)c1ccccc1-2
InChIInChI=1S/C48H27NO2S/c49-28-38-36(30-15-5-2-6-16-30)25-32(29-13-3-1-4-14-29)26-37(38)31-23-24-34-33-17-7-9-19-39(33)48(40(34)27-31)46-44(35-18-8-10-20-41(35)50-46)45-47(48)51-42-21-11-12-22-43(42)52-45/h1-27H
InChIKeyYTXKWCOBLJIOQM-UHFFFAOYSA-N
MW681.82 g/mol
LogP12.49
Rot. Bonds3

About 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile

2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile (PubChem CID 165387628) has the molecular formula C48H27NO2S and a molecular weight of 681.82 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile
PubChem CID165387628
Molecular FormulaC48H27NO2S
Molecular Weight681.82 g/mol
Exact Mass681.18
IUPAC Name2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccc2c(c1)C1(C3=C(Sc4ccccc4O3)c3c1oc1ccccc31)c1ccccc1-2
InChIInChI=1S/C48H27NO2S/c49-28-38-36(30-15-5-2-6-16-30)25-32(29-13-3-1-4-14-29)26-37(38)31-23-24-34-33-17-7-9-19-39(33)48(40(34)27-31)46-44(35-18-8-10-20-41(35)50-46)45-47(48)51-42-21-11-12-22-43(42)52-45/h1-27H
InChIKeyYTXKWCOBLJIOQM-UHFFFAOYSA-N
XLogP12.49
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile with MolForge

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Related Compounds

2,4-diphenyl-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-2-ylphenyl)pyrimidine
CID 129264561
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-8'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)pyrimidine
CID 159409707
2-N,8-N',8-N'-triphenyl-2-N-(4-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-2,8'-diamine
CID 134529735
4-phenyl-2-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-8'-ylphenyl)pyrimidine;4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-3-ylpyrimidine
CID 161342910
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-8'-ylphenyl)pyrimidine
CID 134529254
N-phenyl-2-[4-(N-phenylanilino)phenyl]-N-(3-phenylphenyl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-8'-amine
CID 134529774
4-phenyl-2-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)pyrimidine
CID 134529244
2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile
CID 165387664
4,6-diphenyl-2-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)pyrimidine;2-naphthalen-1-yl-4-phenyl-6-(2-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-8'-ylphenyl)-1,3,5-triazine;2-naphthalen-1-yl-4-phenyl-6-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)-1,3,5-triazine
CID 158835331
N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-amine
CID 134551292
4-dibenzofuran-2-yl-6-(3,5-diphenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 153288108
2-phenyl-4-(4-phenylphenyl)-6-(3-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-4-ylphenyl)pyrimidine
CID 134529213

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile?
The IUPAC name of 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile (CID 165387628) is 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile.
What is the SMILES notation for 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile?
The canonical SMILES for 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccc2c(c1)C1(C3=C(Sc4ccccc4O3)c3c1oc1ccccc31)c1ccccc1-2.
What is the InChIKey of 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile?
The InChIKey is YTXKWCOBLJIOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27NO2S/c49-28-38-36(30-15-5-2-6-16-30)25-32(29-13-3-1-4-14-29)26-37(38)31-23-24-34-33-17-7-9-19-39(33)48(40(34)27-31)46-44(35-18-8-10-20-41(35)50-46)45-47(48)51-42-21-11-12-22-43(42)52-45/h1-27H.
What are the key properties of 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile?
2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile has a molecular weight of 681.82 g/mol, XLogP of 12.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile is sourced from PubChem (CID 165387628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).