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

C46H26N4OS — CID 168774657

IUPAC3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)c1
InChIInChI=1S/C46H26N4OS/c47-27-28-8-6-11-32(24-28)29-16-18-31(19-17-29)44-48-45(50-46(49-44)34-20-22-37-36-12-4-5-15-41(36)52-42(37)26-34)33-21-23-38-40(25-33)51-39-14-7-13-35(43(38)39)30-9-2-1-3-10-30/h1-26H
InChIKeyBFTFTVOSHIYKQC-UHFFFAOYSA-N
MW682.81 g/mol
LogP12.35
Rot. Bonds5

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

3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774657) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID168774657
Molecular FormulaC46H26N4OS
Molecular Weight682.81 g/mol
Exact Mass682.18
IUPAC Name3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)c1
InChIInChI=1S/C46H26N4OS/c47-27-28-8-6-11-32(24-28)29-16-18-31(19-17-29)44-48-45(50-46(49-44)34-20-22-37-36-12-4-5-15-41(36)52-42(37)26-34)33-21-23-38-40(25-33)51-39-14-7-13-35(43(38)39)30-9-2-1-3-10-30/h1-26H
InChIKeyBFTFTVOSHIYKQC-UHFFFAOYSA-N
XLogP12.35
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-dibenzothiophen-4-yl-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774611
3-[4-[4-(3,5-diphenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774633
2-dibenzothiophen-3-yl-4-[4-(7-dibenzothiophen-2-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166742671
3-[4-[4-(3-phenylphenyl)-6-[9-(3-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774923
3-(9-dibenzothiophen-1-yldibenzofuran-3-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 155377143
5-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 168774671
2-(7-dibenzothiophen-3-yldibenzofuran-4-yl)-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 155477532
3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774860
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191917
3-[4-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 177112707
3-[4-[4-(9-naphthalen-2-yldibenzofuran-3-yl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774620

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774657) is 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4ccc5c(c4)sc4ccccc45)n3)cc2)c1.
What is the InChIKey of 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is BFTFTVOSHIYKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c47-27-28-8-6-11-32(24-28)29-16-18-31(19-17-29)44-48-45(50-46(49-44)34-20-22-37-36-12-4-5-15-41(36)52-42(37)26-34)33-21-23-38-40(25-33)51-39-14-7-13-35(43(38)39)30-9-2-1-3-10-30/h1-26H.
What are the key properties of 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile?
3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 682.81 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-dibenzothiophen-3-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).