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

C57H36N4S — CID 177292527

IUPAC1,2,3,4,5,7,8-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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H]
InChIInChI=1S/C57H36N4S/c1-4-14-37(15-5-1)39-24-26-41(27-25-39)56-58-55(40-18-8-3-9-19-40)59-57(60-56)49-35-43(44-28-31-47-46-21-11-13-23-53(46)62-54(47)36-44)30-33-52(49)61-50-22-12-10-20-45(50)48-34-42(29-32-51(48)61)38-16-6-2-7-17-38/h1-36H/i2D,6D,7D,10D,12D,16D,17D,20D,22D,29D,32D,34D
InChIKeySIIVRSOPNHOUNJ-ZOBWNUCXSA-N
MW821.08 g/mol
LogP15.34
Rot. Bonds7

About 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

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 (PubChem CID 177292527) 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-[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.

Molecular Properties

Compound Name1,2,3,4,5,7,8-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
PubChem CID177292527
Molecular FormulaC57H36N4S
Molecular Weight821.08 g/mol
Exact Mass820.34
IUPAC Name1,2,3,4,5,7,8-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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H]
InChIInChI=1S/C57H36N4S/c1-4-14-37(15-5-1)39-24-26-41(27-25-39)56-58-55(40-18-8-3-9-19-40)59-57(60-56)49-35-43(44-28-31-47-46-21-11-13-23-53(46)62-54(47)36-44)30-33-52(49)61-50-22-12-10-20-45(50)48-34-42(29-32-51(48)61)38-16-6-2-7-17-38/h1-36H/i2D,6D,7D,10D,12D,16D,17D,20D,22D,29D,32D,34D
InChIKeySIIVRSOPNHOUNJ-ZOBWNUCXSA-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-[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 with MolForge

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Related Compounds

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
1,2,3,4,5,7,8-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
1,2,3,4,5,6,8-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
1,2,3,4,5,7,8-heptadeuterio-9-[4-(3,5-diphenylphenyl)-2-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 176849559
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
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-[4-dibenzothiophen-2-yl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177292362
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
1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)-9-[4-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 176849641
1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113607
1,3,4,5,6,8-hexadeuterio-9-[4-dibenzothiophen-4-yl-2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525924

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc(-c3ccc4c(c3)sc3ccccc34)cc2-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is SIIVRSOPNHOUNJ-ZOBWNUCXSA-N. The full InChI is InChI=1S/C57H36N4S/c1-4-14-37(15-5-1)39-24-26-41(27-25-39)56-58-55(40-18-8-3-9-19-40)59-57(60-56)49-35-43(44-28-31-47-46-21-11-13-23-53(46)62-54(47)36-44)30-33-52(49)61-50-22-12-10-20-45(50)48-34-42(29-32-51(48)61)38-16-6-2-7-17-38/h1-36H/i2D,6D,7D,10D,12D,16D,17D,20D,22D,29D,32D,34D.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 177292527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).