1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole

C57H36N4S — CID 176849545

IUPAC1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c(-c3ccc(-c4ccccc4)cc3)cccc2-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C57H36N4S/c1-4-15-37(16-5-1)39-27-29-40(30-28-39)44-23-14-24-48(54(44)61-50-25-12-10-21-45(50)49-35-42(32-34-51(49)61)38-17-6-2-7-18-38)57-59-55(41-19-8-3-9-20-41)58-56(60-57)43-31-33-47-46-22-11-13-26-52(46)62-53(47)36-43/h1-36H/i2D,6D,7D,10D,12D,17D,18D,21D,25D,32D,34D,35D
InChIKeyBMIDWRCTEYOMCK-CZRVCJIUSA-N
MW821.08 g/mol
LogP15.34
Rot. Bonds7

About 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole

1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 176849545) has the molecular formula C57H36N4S and a molecular weight of 821.08 g/mol. Its IUPAC name is 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

Compound Name1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
PubChem CID176849545
Molecular FormulaC57H36N4S
Molecular Weight821.08 g/mol
Exact Mass820.34
IUPAC Name1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c(-c3ccc(-c4ccccc4)cc3)cccc2-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C57H36N4S/c1-4-15-37(16-5-1)39-27-29-40(30-28-39)44-23-14-24-48(54(44)61-50-25-12-10-21-45(50)49-35-42(32-34-51(49)61)38-17-6-2-7-18-38)57-59-55(41-19-8-3-9-20-41)58-56(60-57)43-31-33-47-46-22-11-13-26-52(46)62-53(47)36-43/h1-36H/i2D,6D,7D,10D,12D,17D,18D,21D,25D,32D,34D,35D
InChIKeyBMIDWRCTEYOMCK-CZRVCJIUSA-N
XLogP15.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.08
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole with MolForge

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Related Compounds

1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3,5-diphenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176849930
1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(2-phenylphenyl)phenyl]carbazole
CID 176849716
1,2,3,4,5,7,8-heptadeuterio-9-[4-dibenzothiophen-3-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292527
1,2,3,4,5,7,8-heptadeuterio-9-[4-dibenzothiophen-4-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292417
1,2,3,4,5,7,8-heptadeuterio-9-[4-dibenzothiophen-1-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292313
1,2,3,4,5,7,8-heptadeuterio-9-[5-dibenzothiophen-1-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177292334
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
1,2,3,4,5,6,8-heptadeuterio-9-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenylcarbazole
CID 176747153
1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
CID 176849770
1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-4-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 176849733
1,2,3,4-tetradeuterio-9-[4-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-(2-phenylphenyl)carbazole
CID 177275564
1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole
CID 177275231

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The IUPAC name of 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 176849545) is 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole.
What is the SMILES notation for 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The canonical SMILES for 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2c(-c3ccc(-c4ccccc4)cc3)cccc2-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3ccccc34)n2)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
The InChIKey is BMIDWRCTEYOMCK-CZRVCJIUSA-N. The full InChI is InChI=1S/C57H36N4S/c1-4-15-37(16-5-1)39-27-29-40(30-28-39)44-23-14-24-48(54(44)61-50-25-12-10-21-45(50)49-35-42(32-34-51(49)61)38-17-6-2-7-18-38)57-59-55(41-19-8-3-9-20-41)58-56(60-57)43-31-33-47-46-22-11-13-26-52(46)62-53(47)36-43/h1-36H/i2D,6D,7D,10D,12D,17D,18D,21D,25D,32D,34D,35D.
What are the key properties of 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole?
1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 821.08 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,7,8-heptadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 176849545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).