6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine

C50H31N5S — CID 172500377

IUPAC6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4cccnc45)c3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C50H31N5S/c1-3-14-32(15-4-1)37-28-27-36(31-44(37)55-42-24-9-7-20-39(42)40-21-8-10-25-43(40)55)50-53-48(33-16-5-2-6-17-33)52-49(54-50)35-19-11-18-34(30-35)38-22-12-23-41-46-45(56-47(38)41)26-13-29-51-46/h1-31H
InChIKeyQFORCMIXHXSORI-UHFFFAOYSA-N
MW733.90 g/mol
LogP13.07
Rot. Bonds6

About 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine

6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 172500377) has the molecular formula C50H31N5S and a molecular weight of 733.90 g/mol. Its IUPAC name is 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID172500377
Molecular FormulaC50H31N5S
Molecular Weight733.90 g/mol
Exact Mass733.23
IUPAC Name6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4cccnc45)c3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C50H31N5S/c1-3-14-32(15-4-1)37-28-27-36(31-44(37)55-42-24-9-7-20-39(42)40-21-8-10-25-43(40)55)50-53-48(33-16-5-2-6-17-33)52-49(54-50)35-19-11-18-34(30-35)38-22-12-23-41-46-45(56-47(38)41)26-13-29-51-46/h1-31H
InChIKeyQFORCMIXHXSORI-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

3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-phenylcarbazole
CID 172500015
9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-pyridin-4-ylphenyl]carbazole
CID 172500088
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693061
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
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-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]pyrido[3,4-b]indole
CID 172500275
9-[5-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500190
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-naphtho[2,1-b][1]benzothiol-8-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500346

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine (CID 172500377) is 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2nc(-c3cccc(-c4cccc5c4sc4cccnc45)c3)nc(-c3ccc(-c4ccccc4)c(-n4c5ccccc5c5ccccc54)c3)n2)cc1.
What is the InChIKey of 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is QFORCMIXHXSORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5S/c1-3-14-32(15-4-1)37-28-27-36(31-44(37)55-42-24-9-7-20-39(42)40-21-8-10-25-43(40)55)50-53-48(33-16-5-2-6-17-33)52-49(54-50)35-19-11-18-34(30-35)38-22-12-23-41-46-45(56-47(38)41)26-13-29-51-46/h1-31H.
What are the key properties of 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine 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 6-[3-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 172500377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).