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

C44H30N4O — CID 171440743

IUPAC7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
SMILESN#Cc1cccc2c1C1(CCCCC1)c1cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc1-2
InChIInChI=1S/C44H30N4O/c45-26-32-11-8-13-36-33-19-17-30(24-37(33)44(40(32)36)21-6-1-7-22-44)42-46-41(29-16-15-27-9-2-3-10-28(27)23-29)47-43(48-42)31-18-20-35-34-12-4-5-14-38(34)49-39(35)25-31/h2-5,8-20,23-25H,1,6-7,21-22H2
InChIKeyTWNRKFVQKRUCKX-UHFFFAOYSA-N
MW630.75 g/mol
LogP11.03
Rot. Bonds3

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

7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile (PubChem CID 171440743) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile.

Molecular Properties

Compound Name7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
PubChem CID171440743
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Name7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
SMILESN#Cc1cccc2c1C1(CCCCC1)c1cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc1-2
InChIInChI=1S/C44H30N4O/c45-26-32-11-8-13-36-33-19-17-30(24-37(33)44(40(32)36)21-6-1-7-22-44)42-46-41(29-16-15-27-9-2-3-10-28(27)23-29)47-43(48-42)31-18-20-35-34-12-4-5-14-38(34)49-39(35)25-31/h2-5,8-20,23-25H,1,6-7,21-22H2
InChIKeyTWNRKFVQKRUCKX-UHFFFAOYSA-N
XLogP11.03
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-4'-carbonitrile
CID 171440771
7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile
CID 171440669
2,4-di(dibenzofuran-3-yl)-6-(4-spiro[cyclohexane-1,9'-fluorene]-1'-ylphenyl)-1,3,5-triazine
CID 159683427
7'-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[cyclohexane-1,9'-fluorene]-3'-carbonitrile
CID 171440732
7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
CID 171440461
6'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440558
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-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-(4-naphthalen-2-ylnaphthalen-1-yl)-1,3,5-triazine
CID 176588323
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
CID 166902101
CID 166902101
4-dibenzofuran-3-yl-6-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-3'-yl)phenyl]-2-phenylpyrimidine
CID 166901830
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

Frequently Asked Questions

What is the IUPAC name of 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile?
The IUPAC name of 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile (CID 171440743) is 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile.
What is the SMILES notation for 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile?
The canonical SMILES for 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile is N#Cc1cccc2c1C1(CCCCC1)c1cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5c(c4)oc4ccccc45)n3)ccc1-2.
What is the InChIKey of 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile?
The InChIKey is TWNRKFVQKRUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O/c45-26-32-11-8-13-36-33-19-17-30(24-37(33)44(40(32)36)21-6-1-7-22-44)42-46-41(29-16-15-27-9-2-3-10-28(27)23-29)47-43(48-42)31-18-20-35-34-12-4-5-14-38(34)49-39(35)25-31/h2-5,8-20,23-25H,1,6-7,21-22H2.
What are the key properties of 7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile?
7'-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile has a molecular weight of 630.75 g/mol, XLogP of 11.03, 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-naphthalen-2-yl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-1'-carbonitrile is sourced from PubChem (CID 171440743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).