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

C55H42N2O — CID 166901830

IUPAC4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccc(-c3cccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)c3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C55H42N2O/c1-54(2)45-25-23-36(29-42(45)44-32-48-43(31-47(44)54)39-18-7-9-20-46(39)55(48)26-11-4-12-27-55)35-16-13-17-37(28-35)49-33-50(57-53(56-49)34-14-5-3-6-15-34)38-22-24-41-40-19-8-10-21-51(40)58-52(41)30-38/h3,5-10,13-25,28-33H,4,11-12,26-27H2,1-2H3
InChIKeyLGGJAZYQWHNMPU-UHFFFAOYSA-N
MW746.95 g/mol
LogP14.58
Rot. Bonds4

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

4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine (PubChem CID 166901830) has the molecular formula C55H42N2O and a molecular weight of 746.95 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
PubChem CID166901830
Molecular FormulaC55H42N2O
Molecular Weight746.95 g/mol
Exact Mass746.33
IUPAC Name4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccc(-c3cccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)c3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1
InChIInChI=1S/C55H42N2O/c1-54(2)45-25-23-36(29-42(45)44-32-48-43(31-47(44)54)39-18-7-9-20-46(39)55(48)26-11-4-12-27-55)35-16-13-17-37(28-35)49-33-50(57-53(56-49)34-14-5-3-6-15-34)38-22-24-41-40-19-8-10-21-51(40)58-52(41)30-38/h3,5-10,13-25,28-33H,4,11-12,26-27H2,1-2H3
InChIKeyLGGJAZYQWHNMPU-UHFFFAOYSA-N
XLogP14.58
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 166902101
CID 166902101
2-dibenzofuran-2-yl-4-(4-phenylphenyl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-(3-phenylphenyl)-6-[4-(4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 159562639
4-dibenzofuran-3-yl-6-[3-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 154950195
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 140907280
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171583701
7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
CID 171440461
2,4-di(dibenzofuran-3-yl)-6-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-4-yl)-6-(3-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)-1,3,5-triazine
CID 159384957
4-[3-dibenzofuran-2-yl-5-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 171582716
2-dibenzofuran-3-yl-4-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614226
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-4-yl-4-(3-phenylphenyl)-6-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazine
CID 158110650
4-[3-dibenzofuran-2-yl-5-(2-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171584389

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine (CID 166901830) is 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccc(-c3cccc(-c4cc(-c5ccc6c(c5)oc5ccccc56)nc(-c5ccccc5)n4)c3)cc2-c2cc3c(cc21)-c1ccccc1C31CCCCC1.
What is the InChIKey of 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is LGGJAZYQWHNMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N2O/c1-54(2)45-25-23-36(29-42(45)44-32-48-43(31-47(44)54)39-18-7-9-20-46(39)55(48)26-11-4-12-27-55)35-16-13-17-37(28-35)49-33-50(57-53(56-49)34-14-5-3-6-15-34)38-22-24-41-40-19-8-10-21-51(40)58-52(41)30-38/h3,5-10,13-25,28-33H,4,11-12,26-27H2,1-2H3.
What are the key properties of 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine?
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 746.95 g/mol, XLogP of 14.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 166901830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).