4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine

C55H42N2S — CID 166902505

IUPAC4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc4sc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C55H42N2S/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/h3-4,6-11,14-26,29-33H,5,12-13,27-28H2,1-2H3
InChIKeyNBUZEKAGEKONFU-UHFFFAOYSA-N
MW763.02 g/mol
LogP15.05
Rot. Bonds4

About 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine

4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine (PubChem CID 166902505) has the molecular formula C55H42N2S and a molecular weight of 763.02 g/mol. Its IUPAC name is 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
PubChem CID166902505
Molecular FormulaC55H42N2S
Molecular Weight763.02 g/mol
Exact Mass762.31
IUPAC Name4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine
SMILESCC1(C)c2cc(-c3ccc4sc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C55H42N2S/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/h3-4,6-11,14-26,29-33H,5,12-13,27-28H2,1-2H3
InChIKeyNBUZEKAGEKONFU-UHFFFAOYSA-N
XLogP15.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-3'-yldibenzofuran-2-yl)pyrimidine;2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-3'-yldibenzothiophen-2-yl)pyrimidine
CID 159948006
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-1'-yldibenzothiophen-2-yl)pyrimidine
CID 161130364
2,4-diphenyl-6-(6-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 149289560
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
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
CID 166902415
CID 166902415
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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine (CID 166902505) is 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine is CC1(C)c2cc(-c3ccc4sc5c(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cccc5c4c3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1.
What is the InChIKey of 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
The InChIKey is NBUZEKAGEKONFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N2S/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/h3-4,6-11,14-26,29-33H,5,12-13,27-28H2,1-2H3.
What are the key properties of 4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine?
4-[8-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine has a molecular weight of 763.02 g/mol, XLogP of 15.05, 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[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)dibenzothiophen-4-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 166902505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).