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

C51H30N4S2 — CID 172525977

IUPAC1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2cccc3c2sc2ccccc23)ccc1-c1nc(-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C51H30N4S2/c1-2-14-31(15-3-1)49-52-50(54-51(53-49)41-23-13-22-39-37-19-7-11-27-46(37)57-48(39)41)40-29-28-32(33-20-12-21-38-36-18-6-10-26-45(36)56-47(33)38)30-44(40)55-42-24-8-4-16-34(42)35-17-5-9-25-43(35)55/h1-30H/i4D,5D,16D,17D,24D,25D
InChIKeyGVJSMUBSTWWEPM-XSIBMIQASA-N
MW769.00 g/mol
LogP14.37
Rot. Bonds5

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

1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 172525977) has the molecular formula C51H30N4S2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
PubChem CID172525977
Molecular FormulaC51H30N4S2
Molecular Weight769.00 g/mol
Exact Mass768.23
IUPAC Name1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
SMILES[2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2cccc3c2sc2ccccc23)ccc1-c1nc(-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1
InChIInChI=1S/C51H30N4S2/c1-2-14-31(15-3-1)49-52-50(54-51(53-49)41-23-13-22-39-37-19-7-11-27-46(37)57-48(39)41)40-29-28-32(33-20-12-21-38-36-18-6-10-26-45(36)56-47(33)38)30-44(40)55-42-24-8-4-16-34(42)35-17-5-9-25-43(35)55/h1-30H/i4D,5D,16D,17D,24D,25D
InChIKeyGVJSMUBSTWWEPM-XSIBMIQASA-N
XLogP14.37
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130330
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
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130291
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
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130504
9-[2-[4-(4-carbazol-9-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130636
1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500274
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
1,3,4,5,6,8-hexadeuterio-9-[5-dibenzofuran-4-yl-2-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525850
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
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[3-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130514
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 167345715

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 172525977) is 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole.
What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2cccc3c2sc2ccccc23)ccc1-c1nc(-c2ccccc2)nc(-c2cccc3c2sc2ccccc23)n1.
What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
The InChIKey is GVJSMUBSTWWEPM-XSIBMIQASA-N. The full InChI is InChI=1S/C51H30N4S2/c1-2-14-31(15-3-1)49-52-50(54-51(53-49)41-23-13-22-39-37-19-7-11-27-46(37)57-48(39)41)40-29-28-32(33-20-12-21-38-36-18-6-10-26-45(36)56-47(33)38)30-44(40)55-42-24-8-4-16-34(42)35-17-5-9-25-43(35)55/h1-30H/i4D,5D,16D,17D,24D,25D.
What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole?
1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 769.00 g/mol, XLogP of 14.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 172525977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).