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

C45H28N4S — CID 165166080

IUPAC1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
SMILES[2H]c1cc([2H])c2c(c1)c1cc([2H])cc([2H])c1n2-c1cccc2c1sc1cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc12
InChIInChI=1S/C45H28N4S/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)33-26-27-36-37-18-11-21-40(42(37)50-41(36)28-33)49-38-19-9-7-16-34(38)35-17-8-10-20-39(35)49/h1-28H/i7D,8D,19D,20D
InChIKeyZJGDTDLPQTUZNC-OBYONKTJSA-N
MW660.84 g/mol
LogP12.00
Rot. Bonds5

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

1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole (PubChem CID 165166080) has the molecular formula C45H28N4S and a molecular weight of 660.84 g/mol. Its IUPAC name is 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole.

Molecular Properties

Compound Name1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
PubChem CID165166080
Molecular FormulaC45H28N4S
Molecular Weight660.84 g/mol
Exact Mass660.23
IUPAC Name1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
SMILES[2H]c1cc([2H])c2c(c1)c1cc([2H])cc([2H])c1n2-c1cccc2c1sc1cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc12
InChIInChI=1S/C45H28N4S/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)33-26-27-36-37-18-11-21-40(42(37)50-41(36)28-33)49-38-19-9-7-16-34(38)35-17-8-10-20-39(35)49/h1-28H/i7D,8D,19D,20D
InChIKeyZJGDTDLPQTUZNC-OBYONKTJSA-N
XLogP12.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 512.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 165166047
1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
CID 168770212
9-[7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-4-yl]carbazole
CID 169010577
1,2,4,7,8,10-hexadeuterio-5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-11,11-dimethylindeno[1,2-b]carbazole
CID 165165946
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
7-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-5,10-diphenylbenzo[c]carbazole
CID 170412163
11-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzo[a]carbazole
CID 170412166
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-4-yl]carbazole
CID 169011465
9-[7-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-4-yl]carbazole
CID 169010769
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130291
9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 166952583
7-dibenzothiophen-4-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 166591963

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole?
The IUPAC name of 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole (CID 165166080) is 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole.
What is the SMILES notation for 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole?
The canonical SMILES for 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole is [2H]c1cc([2H])c2c(c1)c1cc([2H])cc([2H])c1n2-c1cccc2c1sc1cc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc12.
What is the InChIKey of 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole?
The InChIKey is ZJGDTDLPQTUZNC-OBYONKTJSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)33-26-27-36-37-18-11-21-40(42(37)50-41(36)28-33)49-38-19-9-7-16-34(38)35-17-8-10-20-39(35)49/h1-28H/i7D,8D,19D,20D.
What are the key properties of 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole?
1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole has a molecular weight of 660.84 g/mol, XLogP of 12.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole is sourced from PubChem (CID 165166080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).