5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole

C61H38N4S — CID 155450024

IUPAC5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)cc(-c4ccccc4)c3-n3c4ccccc4c4cc5ccccc5cc43)c2)cc1
InChIInChI=1S/C61H38N4S/c1-4-18-39(19-5-1)42-26-16-27-45(34-42)52-37-46(60-62-59(41-22-8-3-9-23-41)63-61(64-60)50-31-17-30-49-48-29-13-15-33-56(48)66-58(49)50)36-51(40-20-6-2-7-21-40)57(52)65-54-32-14-12-28-47(54)53-35-43-24-10-11-25-44(43)38-55(53)65/h1-38H
InChIKeyNGKTVBIGUNQQRG-UHFFFAOYSA-N
MW859.07 g/mol
LogP16.49
Rot. Bonds7

About 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole

5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole (PubChem CID 155450024) has the molecular formula C61H38N4S and a molecular weight of 859.07 g/mol. Its IUPAC name is 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole
PubChem CID155450024
Molecular FormulaC61H38N4S
Molecular Weight859.07 g/mol
Exact Mass858.28
IUPAC Name5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole
SMILESc1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)cc(-c4ccccc4)c3-n3c4ccccc4c4cc5ccccc5cc43)c2)cc1
InChIInChI=1S/C61H38N4S/c1-4-18-39(19-5-1)42-26-16-27-45(34-42)52-37-46(60-62-59(41-22-8-3-9-23-41)63-61(64-60)50-31-17-30-49-48-29-13-15-33-56(48)66-58(49)50)36-51(40-20-6-2-7-21-40)57(52)65-54-32-14-12-28-47(54)53-35-43-24-10-11-25-44(43)38-55(53)65/h1-38H
InChIKeyNGKTVBIGUNQQRG-UHFFFAOYSA-N
XLogP16.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 146414212
5-[2-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621131
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621664
5-[4-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)naphthalen-1-yl]benzo[b]carbazole
CID 155450731
5-[2-dibenzothiophen-4-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475141
12-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155450531
5-[5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621293
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621069
5-[3-[4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155034988
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166916090
5-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]benzo[b]carbazole
CID 155450728
2-dibenzothiophen-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 165076970

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole (CID 155450024) is 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole is c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc56)n4)cc(-c4ccccc4)c3-n3c4ccccc4c4cc5ccccc5cc43)c2)cc1.
What is the InChIKey of 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole?
The InChIKey is NGKTVBIGUNQQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4S/c1-4-18-39(19-5-1)42-26-16-27-45(34-42)52-37-46(60-62-59(41-22-8-3-9-23-41)63-61(64-60)50-31-17-30-49-48-29-13-15-33-56(48)66-58(49)50)36-51(40-20-6-2-7-21-40)57(52)65-54-32-14-12-28-47(54)53-35-43-24-10-11-25-44(43)38-55(53)65/h1-38H.
What are the key properties of 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole?
5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole has a molecular weight of 859.07 g/mol, XLogP of 16.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155450024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).