7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile

C50H37N3O — CID 171440461

IUPAC7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)n3)cc21
InChIInChI=1S/C50H37N3O/c1-49(2)41-24-30(29-51)14-18-35(41)36-19-15-31(25-42(36)49)44-28-45(32-16-21-39-38-11-5-7-13-46(38)54-47(39)27-32)53-48(52-44)33-17-20-37-34-10-4-6-12-40(34)50(43(37)26-33)22-8-3-9-23-50/h4-7,10-21,24-28H,3,8-9,22-23H2,1-2H3
InChIKeyDPILUJOEKOIXGP-UHFFFAOYSA-N
MW695.87 g/mol
LogP12.79
Rot. Bonds3

About 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile

7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile (PubChem CID 171440461) has the molecular formula C50H37N3O and a molecular weight of 695.87 g/mol. Its IUPAC name is 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile.

Molecular Properties

Compound Name7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
PubChem CID171440461
Molecular FormulaC50H37N3O
Molecular Weight695.87 g/mol
Exact Mass695.29
IUPAC Name7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)n3)cc21
InChIInChI=1S/C50H37N3O/c1-49(2)41-24-30(29-51)14-18-35(41)36-19-15-31(25-42(36)49)44-28-45(32-16-21-39-38-11-5-7-13-46(38)54-47(39)27-32)53-48(52-44)33-17-20-37-34-10-4-6-12-40(34)50(43(37)26-33)22-8-3-9-23-50/h4-7,10-21,24-28H,3,8-9,22-23H2,1-2H3
InChIKeyDPILUJOEKOIXGP-UHFFFAOYSA-N
XLogP12.79
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440732
6'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440558
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440952
7'-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440763
5'-[4-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440715
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
CID 171440771
7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
CID 171440743
7'-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440637
4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine
CID 146495521
CID 166902101
CID 166902101
7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile
CID 163425591

Frequently Asked Questions

What is the IUPAC name of 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile?
The IUPAC name of 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile (CID 171440461) is 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile.
What is the SMILES notation for 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile?
The canonical SMILES for 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccc5c(c4)C4(CCCCC4)c4ccccc4-5)n3)cc21.
What is the InChIKey of 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile?
The InChIKey is DPILUJOEKOIXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3O/c1-49(2)41-24-30(29-51)14-18-35(41)36-19-15-31(25-42(36)49)44-28-45(32-16-21-39-38-11-5-7-13-46(38)54-47(39)27-32)53-48(52-44)33-17-20-37-34-10-4-6-12-40(34)50(43(37)26-33)22-8-3-9-23-50/h4-7,10-21,24-28H,3,8-9,22-23H2,1-2H3.
What are the key properties of 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile?
7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile has a molecular weight of 695.87 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile is sourced from PubChem (CID 171440461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).