4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine

C55H46N2S — CID 166902445

IUPAC4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)C2=CC3C4=CC=CCC4C4(CCCCC4)C3C=C2c2ccc(-c3ccc4sc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)cc21
InChIInChI=1S/C55H46N2S/c1-54(2)46-30-37(23-25-39(46)42-32-48-43(31-47(42)54)38-19-10-11-22-45(38)55(48)27-12-5-13-28-55)36-24-26-51-44(29-36)40-20-14-21-41(52(40)58-51)50-33-49(34-15-6-3-7-16-34)56-53(57-50)35-17-8-4-9-18-35/h3-4,6-11,14-21,23-26,29-33,43,45,48H,5,12-13,22,27-28H2,1-2H3
InChIKeyYJLZFIBEUVYUJA-UHFFFAOYSA-N
MW767.05 g/mol
LogP14.83
Rot. Bonds4

About 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine

4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine (PubChem CID 166902445) has the molecular formula C55H46N2S and a molecular weight of 767.05 g/mol. Its IUPAC name is 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
PubChem CID166902445
Molecular FormulaC55H46N2S
Molecular Weight767.05 g/mol
Exact Mass766.34
IUPAC Name4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)C2=CC3C4=CC=CCC4C4(CCCCC4)C3C=C2c2ccc(-c3ccc4sc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)cc21
InChIInChI=1S/C55H46N2S/c1-54(2)46-30-37(23-25-39(46)42-32-48-43(31-47(42)54)38-19-10-11-22-45(38)55(48)27-12-5-13-28-55)36-24-26-51-44(29-36)40-20-14-21-41(52(40)58-51)50-33-49(34-15-6-3-7-16-34)56-53(57-50)35-17-8-4-9-18-35/h3-4,6-11,14-21,23-26,29-33,43,45,48H,5,12-13,22,27-28H2,1-2H3
InChIKeyYJLZFIBEUVYUJA-UHFFFAOYSA-N
XLogP14.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.05
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine with MolForge

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Related Compounds

4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
CID 166902505
CID 166902415
CID 166902415
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
4-dibenzothiophen-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158660476
2-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 159445296
2,4-diphenyl-6-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159598295
2-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155050562
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine;bis(2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine);bis(2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine)
CID 160935440
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
2,4-diphenyl-6-[8-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328822
4-[4-(7-dibenzothiophen-4-ylphenanthren-2-yl)phenyl]-2,6-diphenylpyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4-[6-(3-dibenzothiophen-2-ylphenyl)naphthalen-2-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 160527853

Frequently Asked Questions

What is the IUPAC name of 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine (CID 166902445) is 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine is CC1(C)C2=CC3C4=CC=CCC4C4(CCCCC4)C3C=C2c2ccc(-c3ccc4sc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)cc21.
What is the InChIKey of 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
The InChIKey is YJLZFIBEUVYUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N2S/c1-54(2)46-30-37(23-25-39(46)42-32-48-43(31-47(42)54)38-19-10-11-22-45(38)55(48)27-12-5-13-28-55)36-24-26-51-44(29-36)40-20-14-21-41(52(40)58-51)50-33-49(34-15-6-3-7-16-34)56-53(57-50)35-17-8-4-9-18-35/h3-4,6-11,14-21,23-26,29-33,43,45,48H,5,12-13,22,27-28H2,1-2H3.
What are the key properties of 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine has a molecular weight of 767.05 g/mol, XLogP of 14.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(12,12-dimethylspiro[5a,6a,7,10b-tetrahydroindeno[1,2-b]fluorene-6,1'-cyclohexane]-2-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 166902445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).