1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole

C51H32N4S — CID 177275607

IUPAC1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3ccc(-c4ccccc4)cc3)c1n2-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C51H32N4S/c1-3-13-33(14-4-1)35-25-29-37(30-26-35)39-19-11-20-42-40-17-7-9-23-45(40)55(47(39)42)51-53-49(38-31-27-36(28-32-38)34-15-5-2-6-16-34)52-50(54-51)44-22-12-21-43-41-18-8-10-24-46(41)56-48(43)44/h1-32H/i7D,9D,17D,23D
InChIKeyXJAMMRVNDOCNHL-SRWWPWARSA-N
MW736.94 g/mol
LogP13.67
Rot. Bonds6

About 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole

1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole (PubChem CID 177275607) has the molecular formula C51H32N4S and a molecular weight of 736.94 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
PubChem CID177275607
Molecular FormulaC51H32N4S
Molecular Weight736.94 g/mol
Exact Mass736.26
IUPAC Name1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3ccc(-c4ccccc4)cc3)c1n2-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C51H32N4S/c1-3-13-33(14-4-1)35-25-29-37(30-26-35)39-19-11-20-42-40-17-7-9-23-45(40)55(47(39)42)51-53-49(38-31-27-36(28-32-38)34-15-5-2-6-16-34)52-50(54-51)44-22-12-21-43-41-18-8-10-24-46(41)56-48(43)44/h1-32H/i7D,9D,17D,23D
InChIKeyXJAMMRVNDOCNHL-SRWWPWARSA-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 ≤ 500736.94
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3,4-tetradeuterio-8-(4-phenylphenyl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 177275450
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 164847686
1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519828
1,3,4,5,6,7,8,10-octadeuterio-12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 164847505
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]carbazole
CID 170536810
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-(2,3,4,5,6-pentadeuteriophenyl)indolo[3,2-c]carbazole
CID 176637309
1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500053
1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176767110
1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
CID 177275412
1,2,3,4,5,6,7,8-octadeuterio-9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167345661
1,2,3,4,5,6,7-heptadeuterio-9-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176747132
1,2,3,4-tetradeuterio-9-[4-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275240

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?
The IUPAC name of 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole (CID 177275607) is 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole.
What is the SMILES notation for 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?
The canonical SMILES for 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cccc(-c3ccc(-c4ccccc4)cc3)c1n2-c1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2cccc3c2sc2ccccc23)n1.
What is the InChIKey of 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?
The InChIKey is XJAMMRVNDOCNHL-SRWWPWARSA-N. The full InChI is InChI=1S/C51H32N4S/c1-3-13-33(14-4-1)35-25-29-37(30-26-35)39-19-11-20-42-40-17-7-9-23-45(40)55(47(39)42)51-53-49(38-31-27-36(28-32-38)34-15-5-2-6-16-34)52-50(54-51)44-22-12-21-43-41-18-8-10-24-46(41)56-48(43)44/h1-32H/i7D,9D,17D,23D.
What are the key properties of 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole?
1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole has a molecular weight of 736.94 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 1,2,3,4-tetradeuterio-9-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole is sourced from PubChem (CID 177275607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).