9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole

C50H31N5S — CID 172500275

IUPAC9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccncc54)c3)n2)cc1
InChIInChI=1S/C50H31N5S/c1-3-12-32(13-4-1)37-27-26-36(30-44(37)55-43-20-9-7-16-39(43)40-28-29-51-31-45(40)55)50-53-48(34-14-5-2-6-15-34)52-49(54-50)35-24-22-33(23-25-35)38-18-11-19-42-41-17-8-10-21-46(41)56-47(38)42/h1-31H
InChIKeyGALSRFJDCHMVDS-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole

9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole (PubChem CID 172500275) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole
PubChem CID172500275
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole
SMILESc1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccncc54)c3)n2)cc1
InChIInChI=1S/C50H31N5S/c1-3-12-32(13-4-1)37-27-26-36(30-44(37)55-43-20-9-7-16-39(43)40-28-29-51-31-45(40)55)50-53-48(34-14-5-2-6-15-34)52-49(54-50)35-24-22-33(23-25-35)38-18-11-19-42-41-17-8-10-21-46(41)56-47(38)42/h1-31H
InChIKeyGALSRFJDCHMVDS-UHFFFAOYSA-N
XLogP13.07
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.90
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-pyridin-4-ylphenyl]carbazole
CID 172500088
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500359
9-[5-[4-(3-dibenzothiophen-4-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500204
9-[5-[4-(2-dibenzothiophen-4-yl-4-pyridinyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500027
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-phenylcarbazole
CID 172500015
9-[5-[4-(5-dibenzothiophen-4-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500399
9-[2-[4-(4-dibenzothiophen-4-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 172500324
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500190
9-[2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153176300

Frequently Asked Questions

What is the IUPAC name of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole (CID 172500275) is 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole is c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccncc54)c3)n2)cc1.
What is the InChIKey of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole?
The InChIKey is GALSRFJDCHMVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-3-12-32(13-4-1)37-27-26-36(30-44(37)55-43-20-9-7-16-39(43)40-28-29-51-31-45(40)55)50-53-48(34-14-5-2-6-15-34)52-49(54-50)35-24-22-33(23-25-35)38-18-11-19-42-41-17-8-10-21-46(41)56-47(38)42/h1-31H.
What are the key properties of 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole?
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole has a molecular weight of 733.90 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 172500275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).