3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole

C51H32N4S — CID 172525872

IUPAC3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole
SMILES[2H]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)36-27-29-45-42(31-36)39-21-10-12-25-44(39)55(45)46-30-28-37(38-23-14-24-41-40-22-11-13-26-47(40)56-48(38)41)32-43(46)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-32H/i10D
InChIKeyIFUYSUQYMFRPKO-MMIHMFRQSA-N
MW733.92 g/mol
LogP13.67
Rot. Bonds6

About 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole

3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole (PubChem CID 172525872) has the molecular formula C51H32N4S and a molecular weight of 733.92 g/mol. Its IUPAC name is 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole.

Molecular Properties

Compound Name3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole
PubChem CID172525872
Molecular FormulaC51H32N4S
Molecular Weight733.92 g/mol
Exact Mass733.24
IUPAC Name3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole
SMILES[2H]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C51H32N4S/c1-4-15-33(16-5-1)36-27-29-45-42(31-36)39-21-10-12-25-44(39)55(45)46-30-28-37(38-23-14-24-41-40-22-11-13-26-47(40)56-48(38)41)32-43(46)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-32H/i10D
InChIKeyIFUYSUQYMFRPKO-MMIHMFRQSA-N
XLogP13.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
CID 155232875
3,6-di(carbazol-9-yl)-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 155233234
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
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4-methylphenyl)carbazole
CID 155232421
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232338
2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165032572
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165033898
3-dibenzothiophen-4-yl-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
CID 165005678
5-[2-dibenzothiophen-4-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475141
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 142577032
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138599667
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 138599575

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole?
The IUPAC name of 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole (CID 172525872) is 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole.
What is the SMILES notation for 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole?
The canonical SMILES for 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole is [2H]c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccc(-c2cccc3c2sc2ccccc23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole?
The InChIKey is IFUYSUQYMFRPKO-MMIHMFRQSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-15-33(16-5-1)36-27-29-45-42(31-36)39-21-10-12-25-44(39)55(45)46-30-28-37(38-23-14-24-41-40-22-11-13-26-47(40)56-48(38)41)32-43(46)51-53-49(34-17-6-2-7-18-34)52-50(54-51)35-19-8-3-9-20-35/h1-32H/i10D.
What are the key properties of 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole?
3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole has a molecular weight of 733.92 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylcarbazole is sourced from PubChem (CID 172525872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).