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

C58H36N4O — CID 168774633

IUPAC3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)n3)cc2)c1
InChIInChI=1S/C58H36N4O/c59-37-38-12-10-19-46(32-38)43-24-28-45(29-25-43)56-60-57(62-58(61-56)50-34-48(40-15-6-2-7-16-40)33-49(35-50)41-17-8-3-9-18-41)47-30-31-52-54(36-47)63-53-21-11-20-51(55(52)53)44-26-22-42(23-27-44)39-13-4-1-5-14-39/h1-36H
InChIKeyNDBBOPWTMKOOMT-UHFFFAOYSA-N
MW804.95 g/mol
LogP14.98
Rot. Bonds8

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

3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774633) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168774633
Molecular FormulaC58H36N4O
Molecular Weight804.95 g/mol
Exact Mass804.29
IUPAC Name3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)n3)cc2)c1
InChIInChI=1S/C58H36N4O/c59-37-38-12-10-19-46(32-38)43-24-28-45(29-25-43)56-60-57(62-58(61-56)50-34-48(40-15-6-2-7-16-40)33-49(35-50)41-17-8-3-9-18-41)47-30-31-52-54(36-47)63-53-21-11-20-51(55(52)53)44-26-22-42(23-27-44)39-13-4-1-5-14-39/h1-36H
InChIKeyNDBBOPWTMKOOMT-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

3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 168774671
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-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774620
4-[4-[4-[9-(3-phenylphenyl)dibenzofuran-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774590
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
2-(3,5-diphenylphenyl)-4-phenyl-6-[9-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-yl]-1,3,5-triazine
CID 164797691
2-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774616
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
2-(3,5-diphenylphenyl)-4-(3-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164797978
3-[3-[4-dibenzofuran-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774782
3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774657

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774633) is 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)n3)cc2)c1.
What is the InChIKey of 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is NDBBOPWTMKOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c59-37-38-12-10-19-46(32-38)43-24-28-45(29-25-43)56-60-57(62-58(61-56)50-34-48(40-15-6-2-7-16-40)33-49(35-50)41-17-8-3-9-18-41)47-30-31-52-54(36-47)63-53-21-11-20-51(55(52)53)44-26-22-42(23-27-44)39-13-4-1-5-14-39/h1-36H.
What are the key properties of 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-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 3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).