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

C45H28N4S — CID 177275231

IUPAC1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(-c3cccc(-c4ccccc4)c3)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1
InChIInChI=1S/C45H28N4S/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)33-23-25-40-38(27-33)35-18-7-9-20-39(35)49(40)45-47-43(30-14-5-2-6-15-30)46-44(48-45)34-22-24-37-36-19-8-10-21-41(36)50-42(37)28-34/h1-28H/i7D,9D,18D,20D
InChIKeyHQTMJCLTLHNLPU-MCEMEEANSA-N
MW660.84 g/mol
LogP12.00
Rot. Bonds5

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

1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole (PubChem CID 177275231) has the molecular formula C45H28N4S and a molecular weight of 660.84 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole.

Molecular Properties

Compound Name1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole
PubChem CID177275231
Molecular FormulaC45H28N4S
Molecular Weight660.84 g/mol
Exact Mass660.23
IUPAC Name1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(-c3cccc(-c4ccccc4)c3)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1
InChIInChI=1S/C45H28N4S/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)33-23-25-40-38(27-33)35-18-7-9-20-39(35)49(40)45-47-43(30-14-5-2-6-15-30)46-44(48-45)34-22-24-37-36-19-8-10-21-41(36)50-42(37)28-34/h1-28H/i7D,9D,18D,20D
InChIKeyHQTMJCLTLHNLPU-MCEMEEANSA-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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-dibenzothiophen-3-yl-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
CID 177267775
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
CID 177267865
9-[4-(3-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572632
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
9-[3-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138747312
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888
10-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 171730090
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705083
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
1,2,3,4,5,6,7,8-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-tetradeuterio-7-(4-phenylphenyl)-9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 177275449

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole?
The IUPAC name of 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole (CID 177275231) is 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole.
What is the SMILES notation for 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole?
The canonical SMILES for 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(-c3cccc(-c4ccccc4)c3)ccc1n2-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)sc2ccccc23)n1.
What is the InChIKey of 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole?
The InChIKey is HQTMJCLTLHNLPU-MCEMEEANSA-N. The full InChI is InChI=1S/C45H28N4S/c1-3-12-29(13-4-1)31-16-11-17-32(26-31)33-23-25-40-38(27-33)35-18-7-9-20-39(35)49(40)45-47-43(30-14-5-2-6-15-30)46-44(48-45)34-22-24-37-36-19-8-10-21-41(36)50-42(37)28-34/h1-28H/i7D,9D,18D,20D.
What are the key properties of 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole?
1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)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 1,2,3,4-tetradeuterio-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-(3-phenylphenyl)carbazole is sourced from PubChem (CID 177275231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).