5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine

C44H27N5S — CID 118508078

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sc5cnccc5c34)n2)cc1
InChIInChI=1S/C44H27N5S/c1-4-12-28(13-5-1)42-46-43(29-14-6-2-7-15-29)48-44(47-42)35-22-21-32(41-40(35)34-24-25-45-27-39(34)50-41)30-20-23-38-36(26-30)33-18-10-11-19-37(33)49(38)31-16-8-3-9-17-31/h1-27H
InChIKeyPKTHBMYWSJTHMP-UHFFFAOYSA-N
MW657.80 g/mol
LogP11.40
Rot. Bonds5

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 118508078) has the molecular formula C44H27N5S and a molecular weight of 657.80 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID118508078
Molecular FormulaC44H27N5S
Molecular Weight657.80 g/mol
Exact Mass657.20
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sc5cnccc5c34)n2)cc1
InChIInChI=1S/C44H27N5S/c1-4-12-28(13-5-1)42-46-43(29-14-6-2-7-15-29)48-44(47-42)35-22-21-32(41-40(35)34-24-25-45-27-39(34)50-41)30-20-23-38-36(26-30)33-18-10-11-19-37(33)49(38)31-16-8-3-9-17-31/h1-27H
InChIKeyPKTHBMYWSJTHMP-UHFFFAOYSA-N
XLogP11.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 167378774
6-(3-phenylcarbazol-9-yl)-8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-c]pyridine
CID 163786053
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-2,11-diphenylindolo[3,2-b]carbazole
CID 155160087
2-carbazol-9-yl-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11-phenylindolo[3,2-b]carbazole
CID 155158863
8-[4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 172500242
(2E,3Z)-5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2,3-di(ethylidene)-1-phenylindole;ethane
CID 155690992
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
CID 156549994
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 154938927
6-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylpyrido[3,4-b]indole
CID 122451707
3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 118507992
3-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602240
2,4-diphenyl-6-spiro[cyclohexane-1,9'-fluorene]-4'-yl-1,3,5-triazine;3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole;4-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 159013765

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine (CID 118508078) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c4sc5cnccc5c34)n2)cc1.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is PKTHBMYWSJTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5S/c1-4-12-28(13-5-1)42-46-43(29-14-6-2-7-15-29)48-44(47-42)35-22-21-32(41-40(35)34-24-25-45-27-39(34)50-41)30-20-23-38-36(26-30)33-18-10-11-19-37(33)49(38)31-16-8-3-9-17-31/h1-27H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 657.80 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 118508078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).