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

C61H48N2O — CID 166902594

IUPAC2-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
SMILESCC1(C)c2cc(-c3ccc4oc5c(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(C7=CCCC=C7)n6)cccc5c4c3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C61H48N2O/c1-60(2)52-34-43(27-29-45(52)48-36-54-49(35-53(48)60)44-19-10-11-22-51(44)61(54)31-12-5-13-32-61)42-28-30-57-50(33-42)46-20-14-21-47(58(46)64-57)56-37-55(62-59(63-56)41-17-8-4-9-18-41)40-25-23-39(24-26-40)38-15-6-3-7-16-38/h3,6-8,10-11,14-30,33-37H,4-5,9,12-13,31-32H2,1-2H3
InChIKeyHUABLGSLTUAQIN-UHFFFAOYSA-N
MW825.07 g/mol
LogP16.31
Rot. Bonds5

About 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

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 (PubChem CID 166902594) has the molecular formula C61H48N2O and a molecular weight of 825.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID166902594
Molecular FormulaC61H48N2O
Molecular Weight825.07 g/mol
Exact Mass824.38
IUPAC Name2-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
SMILESCC1(C)c2cc(-c3ccc4oc5c(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(C7=CCCC=C7)n6)cccc5c4c3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C61H48N2O/c1-60(2)52-34-43(27-29-45(52)48-36-54-49(35-53(48)60)44-19-10-11-22-51(44)61(54)31-12-5-13-32-61)42-28-30-57-50(33-42)46-20-14-21-47(58(46)64-57)56-37-55(62-59(63-56)41-17-8-4-9-18-41)40-25-23-39(24-26-40)38-15-6-3-7-16-38/h3,6-8,10-11,14-30,33-37H,4-5,9,12-13,31-32H2,1-2H3
InChIKeyHUABLGSLTUAQIN-UHFFFAOYSA-N
XLogP16.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[3-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 166902740
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-4-yl-4-phenyl-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 157181895
2-phenyl-4-(4-phenylphenyl)-6-(8-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzofuran-2-yl)pyrimidine
CID 146352222
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-[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
4-dibenzofuran-4-yl-6-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776863
2,4-di(dibenzofuran-4-yl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 159889956
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine;4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 160795004
2,3,5-triphenyl-6-[8-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)dibenzofuran-4-yl]pyrazine
CID 166902274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cc(-c3ccc4oc5c(-c6cc(-c7ccc(-c8ccccc8)cc7)nc(C7=CCCC=C7)n6)cccc5c4c3)ccc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1.
What is the InChIKey of 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?
The InChIKey is HUABLGSLTUAQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N2O/c1-60(2)52-34-43(27-29-45(52)48-36-54-49(35-53(48)60)44-19-10-11-22-51(44)61(54)31-12-5-13-32-61)42-28-30-57-50(33-42)46-20-14-21-47(58(46)64-57)56-37-55(62-59(63-56)41-17-8-4-9-18-41)40-25-23-39(24-26-40)38-15-6-3-7-16-38/h3,6-8,10-11,14-30,33-37H,4-5,9,12-13,31-32H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 825.07 g/mol, XLogP of 16.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166902594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).