2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

C55H40N2OS — CID 166902146

IUPAC2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4oc5c(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)cccc5c4c2)cc1C31CCCCC1
InChIInChI=1S/C55H40N2OS/c1-54(2)43-20-9-7-16-35(43)40-31-46-41(30-44(40)54)36-24-22-34(29-45(36)55(46)26-11-4-12-27-55)33-23-25-47-42(28-33)37-18-13-19-39(51(37)58-47)52-56-50(32-14-5-3-6-15-32)49-38-17-8-10-21-48(38)59-53(49)57-52/h3,5-10,13-25,28-31H,4,11-12,26-27H2,1-2H3
InChIKeyYIBRIVDZJFQRAJ-UHFFFAOYSA-N
MW777.00 g/mol
LogP15.28
Rot. Bonds3

About 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 166902146) has the molecular formula C55H40N2OS and a molecular weight of 777.00 g/mol. Its IUPAC name is 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID166902146
Molecular FormulaC55H40N2OS
Molecular Weight777.00 g/mol
Exact Mass776.29
IUPAC Name2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4oc5c(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)cccc5c4c2)cc1C31CCCCC1
InChIInChI=1S/C55H40N2OS/c1-54(2)43-20-9-7-16-35(43)40-31-46-41(30-44(40)54)36-24-22-34(29-45(36)55(46)26-11-4-12-27-55)33-23-25-47-42(28-33)37-18-13-19-39(51(37)58-47)52-56-50(32-14-5-3-6-15-32)49-38-17-8-10-21-48(38)59-53(49)57-52/h3,5-10,13-25,28-31H,4,11-12,26-27H2,1-2H3
InChIKeyYIBRIVDZJFQRAJ-UHFFFAOYSA-N
XLogP15.28
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine 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

2-[4-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-3'-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166902931
4-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 166901756
CID 166902290
CID 166902290
4-phenyl-2-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 166902108
CID 166903026
CID 166903026
2-[4-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 166902124
2,3,5-triphenyl-6-[8-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)dibenzofuran-4-yl]pyrazine
CID 166902274
2-dibenzofuran-2-yl-4-phenyl-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-phenyl-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-4-yl-4-phenyl-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 157181892
2-dibenzofuran-2-yl-4-(4-phenylphenyl)-6-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-4-yl-4-(3-phenylphenyl)-6-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 160926464
2-cyclohexa-1,5-dien-1-yl-4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-6-(4-phenylphenyl)pyrimidine
CID 166902594
2-dibenzofuran-4-yl-4-phenyl-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 157181895
2-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine;2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159465808

Frequently Asked Questions

What is the IUPAC name of 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 166902146) is 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c(cc21)-c1ccc(-c2ccc4oc5c(-c6nc(-c7ccccc7)c7c(n6)sc6ccccc67)cccc5c4c2)cc1C31CCCCC1.
What is the InChIKey of 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is YIBRIVDZJFQRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2OS/c1-54(2)43-20-9-7-16-35(43)40-31-46-41(30-44(40)54)36-24-22-34(29-45(36)55(46)26-11-4-12-27-55)33-23-25-47-42(28-33)37-18-13-19-39(51(37)58-47)52-56-50(32-14-5-3-6-15-32)49-38-17-8-10-21-48(38)59-53(49)57-52/h3,5-10,13-25,28-31H,4,11-12,26-27H2,1-2H3.
What are the key properties of 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 777.00 g/mol, XLogP of 15.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(6',6'-dimethylspiro[cyclohexane-1,12'-indeno[1,2-b]fluorene]-2'-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 166902146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).