4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

C46H28N4O2 — CID 155203986

IUPAC4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C3=CC(c4ccc5oc6ccccc6c5c4)CC(c4ccc5oc6ccccc6c5c4)=C3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N4O2/c47-27-28-14-16-30(17-15-28)45-48-44(29-8-2-1-3-9-29)49-46(50-45)35-23-33(31-18-20-42-38(25-31)36-10-4-6-12-40(36)51-42)22-34(24-35)32-19-21-43-39(26-32)37-11-5-7-13-41(37)52-43/h1-21,23-26,33H,22H2
InChIKeyXYSPUKWVKDMTHS-UHFFFAOYSA-N
MW668.76 g/mol
LogP11.53
Rot. Bonds5

About 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile

4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 155203986) has the molecular formula C46H28N4O2 and a molecular weight of 668.76 g/mol. Its IUPAC name is 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID155203986
Molecular FormulaC46H28N4O2
Molecular Weight668.76 g/mol
Exact Mass668.22
IUPAC Name4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(C3=CC(c4ccc5oc6ccccc6c5c4)CC(c4ccc5oc6ccccc6c5c4)=C3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H28N4O2/c47-27-28-14-16-30(17-15-28)45-48-44(29-8-2-1-3-9-29)49-46(50-45)35-23-33(31-18-20-42-38(25-31)36-10-4-6-12-40(36)51-42)22-34(24-35)32-19-21-43-39(26-32)37-11-5-7-13-41(37)52-43/h1-21,23-26,33H,22H2
InChIKeyXYSPUKWVKDMTHS-UHFFFAOYSA-N
XLogP11.53
TPSA88.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzonitrile
CID 139522713
11-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzofuro[3,2-b]carbazole
CID 155179800
4-[4-(3-dibenzofuran-2-yl-5,6-diphenylpyrazin-2-yl)phenyl]benzonitrile
CID 156509421
4-[3-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]phenyl]benzonitrile
CID 167085225
9-dibenzofuran-2-yl-6-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole-3-carbonitrile
CID 118152672
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762
2-dibenzofuran-3-yl-4-[8-(2,3-dihydrodibenzofuran-3-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 146544017
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138729915
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493
2-(7-dibenzofuran-3-yldibenzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166953288
3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 171584105
2-dibenzofuran-3-yl-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-2-yl]-1,3,5-triazine
CID 166953269

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 155203986) is 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(C3=CC(c4ccc5oc6ccccc6c5c4)CC(c4ccc5oc6ccccc6c5c4)=C3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is XYSPUKWVKDMTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O2/c47-27-28-14-16-30(17-15-28)45-48-44(29-8-2-1-3-9-29)49-46(50-45)35-23-33(31-18-20-42-38(25-31)36-10-4-6-12-40(36)51-42)22-34(24-35)32-19-21-43-39(26-32)37-11-5-7-13-41(37)52-43/h1-21,23-26,33H,22H2.
What are the key properties of 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 668.76 g/mol, XLogP of 11.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-di(dibenzofuran-2-yl)cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 155203986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).