2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C49H29N7S — CID 155050329

IUPAC2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)n2)cc1
InChIInChI=1S/C49H29N7S/c50-30-37-19-10-11-20-38(37)31-23-25-35(26-24-31)47-52-46(34-17-8-3-9-18-34)55-49(56-47)41-22-12-21-40-39-28-27-36(29-42(39)57-43(40)41)48-53-44(32-13-4-1-5-14-32)51-45(54-48)33-15-6-2-7-16-33/h1-29H
InChIKeyGIOXAPYSBMLAGU-UHFFFAOYSA-N
MW747.89 g/mol
LogP11.97
Rot. Bonds7

About 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 155050329) has the molecular formula C49H29N7S and a molecular weight of 747.89 g/mol. Its IUPAC name is 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID155050329
Molecular FormulaC49H29N7S
Molecular Weight747.89 g/mol
Exact Mass747.22
IUPAC Name2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)n2)cc1
InChIInChI=1S/C49H29N7S/c50-30-37-19-10-11-20-38(37)31-23-25-35(26-24-31)47-52-46(34-17-8-3-9-18-34)55-49(56-47)41-22-12-21-40-39-28-27-36(29-42(39)57-43(40)41)48-53-44(32-13-4-1-5-14-32)51-45(54-48)33-15-6-2-7-16-33/h1-29H
InChIKeyGIOXAPYSBMLAGU-UHFFFAOYSA-N
XLogP11.97
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.89
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176831433
2-dibenzothiophen-3-yl-4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146669978
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 147900482
2,4-bis(3,5-diphenylphenyl)-6-(7-phenyldibenzothiophen-4-yl)-1,3,5-triazine
CID 165107062
4-[4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 155050156
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 158055737
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
2,4-diphenyl-6-[6-(4-phenyldibenzothiophen-2-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199172
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 155050329) is 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc34)n2)cc1.
What is the InChIKey of 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is GIOXAPYSBMLAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7S/c50-30-37-19-10-11-20-38(37)31-23-25-35(26-24-31)47-52-46(34-17-8-3-9-18-34)55-49(56-47)41-22-12-21-40-39-28-27-36(29-42(39)57-43(40)41)48-53-44(32-13-4-1-5-14-32)51-45(54-48)33-15-6-2-7-16-33/h1-29H.
What are the key properties of 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 747.89 g/mol, XLogP of 11.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).