4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H36N4O — CID 168774590

IUPAC4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)n3)cc2)cc1
InChIInChI=1S/C58H36N4O/c59-37-38-20-22-41(23-21-38)42-24-28-44(29-25-42)56-60-57(45-30-26-43(27-31-45)47-15-7-14-46(34-47)39-10-3-1-4-11-39)62-58(61-56)50-32-33-52-54(36-50)63-53-19-9-18-51(55(52)53)49-17-8-16-48(35-49)40-12-5-2-6-13-40/h1-36H
InChIKeyLOSPJSAUCBACFN-UHFFFAOYSA-N
MW804.95 g/mol
LogP14.98
Rot. Bonds8

About 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774590) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168774590
Molecular FormulaC58H36N4O
Molecular Weight804.95 g/mol
Exact Mass804.29
IUPAC Name4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)n3)cc2)cc1
InChIInChI=1S/C58H36N4O/c59-37-38-20-22-41(23-21-38)42-24-28-44(29-25-42)56-60-57(45-30-26-43(27-31-45)47-15-7-14-46(34-47)39-10-3-1-4-11-39)62-58(61-56)50-32-33-52-54(36-50)63-53-19-9-18-51(55(52)53)49-17-8-16-48(35-49)40-12-5-2-6-13-40/h1-36H
InChIKeyLOSPJSAUCBACFN-UHFFFAOYSA-N
XLogP14.98
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774633
2-[4-[4-(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774545
5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 168774671
3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774620
2,4-bis(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine;2,4-bis(4-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-(9-phenyldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine;2-(3,5-diphenylphenyl)-4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 165042991
3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774860
3-[3-[4-phenyl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168774831
2-(3,5-diphenylphenyl)-4-phenyl-6-[9-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 164797691
2-(6-phenylnaphthalen-2-yl)-4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797808
2-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164797357

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774590) is 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)nc(-c4ccc5c(c4)oc4cccc(-c6cccc(-c7ccccc7)c6)c45)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is LOSPJSAUCBACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c59-37-38-20-22-41(23-21-38)42-24-28-44(29-25-42)56-60-57(45-30-26-43(27-31-45)47-15-7-14-46(34-47)39-10-3-1-4-11-39)62-58(61-56)50-32-33-52-54(36-50)63-53-19-9-18-51(55(52)53)49-17-8-16-48(35-49)40-12-5-2-6-13-40/h1-36H.
What are the key properties of 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 804.95 g/mol, XLogP of 14.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).