3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile

C47H25N5S2 — CID 155377145

IUPAC3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4ccc5c(c4)sc4c(-c6cccc7c6sc6ccccc67)cccc45)c3)n2)c1
InChIInChI=1S/C47H25N5S2/c48-26-28-9-6-12-32(21-28)46-50-45(30-10-2-1-3-11-30)51-47(52-46)34-23-29(27-49)22-33(24-34)31-19-20-36-38-15-8-17-40(44(38)54-42(36)25-31)39-16-7-14-37-35-13-4-5-18-41(35)53-43(37)39/h1-25H
InChIKeyHQTYMNIROKSUJG-UHFFFAOYSA-N
MW723.89 g/mol
LogP12.69
Rot. Bonds5

About 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile

3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile (PubChem CID 155377145) has the molecular formula C47H25N5S2 and a molecular weight of 723.89 g/mol. Its IUPAC name is 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
PubChem CID155377145
Molecular FormulaC47H25N5S2
Molecular Weight723.89 g/mol
Exact Mass723.16
IUPAC Name3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4ccc5c(c4)sc4c(-c6cccc7c6sc6ccccc67)cccc45)c3)n2)c1
InChIInChI=1S/C47H25N5S2/c48-26-28-9-6-12-32(21-28)46-50-45(30-10-2-1-3-11-30)51-47(52-46)34-23-29(27-49)22-33(24-34)31-19-20-36-38-15-8-17-40(44(38)54-42(36)25-31)39-16-7-14-37-35-13-4-5-18-41(35)53-43(37)39/h1-25H
InChIKeyHQTYMNIROKSUJG-UHFFFAOYSA-N
XLogP12.69
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159559181
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774611
2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 165107062
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
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-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile?
The IUPAC name of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile (CID 155377145) is 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile.
What is the SMILES notation for 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile?
The canonical SMILES for 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile is N#Cc1cccc(-c2nc(-c3ccccc3)nc(-c3cc(C#N)cc(-c4ccc5c(c4)sc4c(-c6cccc7c6sc6ccccc67)cccc45)c3)n2)c1.
What is the InChIKey of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile?
The InChIKey is HQTYMNIROKSUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N5S2/c48-26-28-9-6-12-32(21-28)46-50-45(30-10-2-1-3-11-30)51-47(52-46)34-23-29(27-49)22-33(24-34)31-19-20-36-38-15-8-17-40(44(38)54-42(36)25-31)39-16-7-14-37-35-13-4-5-18-41(35)53-43(37)39/h1-25H.
What are the key properties of 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile?
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile has a molecular weight of 723.89 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile is sourced from PubChem (CID 155377145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).