4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile

C58H42N4O — CID 164818542

IUPAC4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6nc(-c7ccccc7)nc(-c7cccc8oc9ccccc9c78)n6)c6ccccc36)(C5)C4)c3ccccc23)cc1
InChIInChI=1S/C58H42N4O/c59-34-36-21-23-39(24-22-36)41-25-27-49(44-15-6-4-13-42(41)44)57-30-37-29-38(31-57)33-58(32-37,35-57)50-28-26-46(43-14-5-7-16-45(43)50)55-60-54(40-11-2-1-3-12-40)61-56(62-55)48-18-10-20-52-53(48)47-17-8-9-19-51(47)63-52/h1-28,37-38H,29-33,35H2
InChIKeyAOPDMBBBHAEUCD-UHFFFAOYSA-N
MW811.00 g/mol
LogP14.41
Rot. Bonds6

About 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile

4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile (PubChem CID 164818542) has the molecular formula C58H42N4O and a molecular weight of 811.00 g/mol. Its IUPAC name is 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile
PubChem CID164818542
Molecular FormulaC58H42N4O
Molecular Weight811.00 g/mol
Exact Mass810.34
IUPAC Name4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6nc(-c7ccccc7)nc(-c7cccc8oc9ccccc9c78)n6)c6ccccc36)(C5)C4)c3ccccc23)cc1
InChIInChI=1S/C58H42N4O/c59-34-36-21-23-39(24-22-36)41-25-27-49(44-15-6-4-13-42(41)44)57-30-37-29-38(31-57)33-58(32-37,35-57)50-28-26-46(43-14-5-7-16-45(43)50)55-60-54(40-11-2-1-3-12-40)61-56(62-55)48-18-10-20-52-53(48)47-17-8-9-19-51(47)63-52/h1-28,37-38H,29-33,35H2
InChIKeyAOPDMBBBHAEUCD-UHFFFAOYSA-N
XLogP14.41
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile with MolForge

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Related Compounds

4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
2-[4-(1-adamantyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112962
2-[4-[4-(1-adamantyl)phenyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-(4-fluorophenyl)-1,3,5-triazine
CID 169054912
3-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 177112707
4-[4-[3-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 174078669
4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077668
4-[2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzonitrile
CID 139381452
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
4-[4-[1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]phenyl]benzonitrile
CID 156576577
2-[4-[1-(4-bromonaphthalen-1-yl)-3-methyl-3-bicyclo[3.3.1]nonanyl]naphthalen-1-yl]-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 167162501
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile (CID 164818542) is 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(C34CC5CC(C3)CC(c3ccc(-c6nc(-c7ccccc7)nc(-c7cccc8oc9ccccc9c78)n6)c6ccccc36)(C5)C4)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile?
The InChIKey is AOPDMBBBHAEUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N4O/c59-34-36-21-23-39(24-22-36)41-25-27-49(44-15-6-4-13-42(41)44)57-30-37-29-38(31-57)33-58(32-37,35-57)50-28-26-46(43-14-5-7-16-45(43)50)55-60-54(40-11-2-1-3-12-40)61-56(62-55)48-18-10-20-52-53(48)47-17-8-9-19-51(47)63-52/h1-28,37-38H,29-33,35H2.
What are the key properties of 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile?
4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile has a molecular weight of 811.00 g/mol, XLogP of 14.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1-adamantyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 164818542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).