7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile

C40H28N4O — CID 171440771

IUPAC7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
SMILESN#Cc1cccc2c1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc1C21CCCCC1
InChIInChI=1S/C40H28N4O/c41-24-28-12-9-14-32-36(28)31-19-17-26(22-33(31)40(32)20-7-2-8-21-40)38-42-37(25-10-3-1-4-11-25)43-39(44-38)27-16-18-30-29-13-5-6-15-34(29)45-35(30)23-27/h1,3-6,9-19,22-23H,2,7-8,20-21H2
InChIKeyBBJVTSPLZIWZNX-UHFFFAOYSA-N
MW580.69 g/mol
LogP9.87
Rot. Bonds3

About 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile

7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile (PubChem CID 171440771) has the molecular formula C40H28N4O and a molecular weight of 580.69 g/mol. Its IUPAC name is 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile.

Molecular Properties

Compound Name7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
PubChem CID171440771
Molecular FormulaC40H28N4O
Molecular Weight580.69 g/mol
Exact Mass580.23
IUPAC Name7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
SMILESN#Cc1cccc2c1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc1C21CCCCC1
InChIInChI=1S/C40H28N4O/c41-24-28-12-9-14-32-36(28)31-19-17-26(22-33(31)40(32)20-7-2-8-21-40)38-42-37(25-10-3-1-4-11-25)43-39(44-38)27-16-18-30-29-13-5-6-15-34(29)45-35(30)23-27/h1,3-6,9-19,22-23H,2,7-8,20-21H2
InChIKeyBBJVTSPLZIWZNX-UHFFFAOYSA-N
XLogP9.87
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440558
CID 166902101
CID 166902101
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
5'-[6-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440952
7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
CID 171440743
2-dibenzofuran-2-yl-4-phenyl-6-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]-1,3,5-triazine;2-dibenzofuran-3-yl-4-phenyl-6-[4-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 158747289
7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440732
2,4-di(dibenzofuran-2-yl)-6-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine;2,4-di(dibenzofuran-3-yl)-6-(3-spiro[cyclohexane-1,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 159690137
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
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-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
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830

Frequently Asked Questions

What is the IUPAC name of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile?
The IUPAC name of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile (CID 171440771) is 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile.
What is the SMILES notation for 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile?
The canonical SMILES for 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile is N#Cc1cccc2c1-c1ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)cc1C21CCCCC1.
What is the InChIKey of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile?
The InChIKey is BBJVTSPLZIWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O/c41-24-28-12-9-14-32-36(28)31-19-17-26(22-33(31)40(32)20-7-2-8-21-40)38-42-37(25-10-3-1-4-11-25)43-39(44-38)27-16-18-30-29-13-5-6-15-34(29)45-35(30)23-27/h1,3-6,9-19,22-23H,2,7-8,20-21H2.
What are the key properties of 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile?
7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile has a molecular weight of 580.69 g/mol, XLogP of 9.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile is sourced from PubChem (CID 171440771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).