1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole

C51H30N4S2 — CID 164932862

IUPAC1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c(-c8ccccc8)c8sc9c([2H])c([2H])c([2H])c([2H])c9c8c76)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C51H30N4S2/c1-4-15-31(16-5-1)35-23-14-26-43-45(35)38-28-27-34(29-44(38)56-43)50-52-49(33-19-8-3-9-20-33)53-51(54-50)55-41-24-12-10-21-36(41)40-30-39(32-17-6-2-7-18-32)48-46(47(40)55)37-22-11-13-25-42(37)57-48/h1-30H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
InChIKeyNVELGADDZPBIOF-BGDCXFQZSA-N
MW783.09 g/mol
LogP14.37
Rot. Bonds5

About 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole

1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole (PubChem CID 164932862) has the molecular formula C51H30N4S2 and a molecular weight of 783.09 g/mol. Its IUPAC name is 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole
PubChem CID164932862
Molecular FormulaC51H30N4S2
Molecular Weight783.09 g/mol
Exact Mass782.32
IUPAC Name1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c(-c8ccccc8)c8sc9c([2H])c([2H])c([2H])c([2H])c9c8c76)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C51H30N4S2/c1-4-15-31(16-5-1)35-23-14-26-43-45(35)38-28-27-34(29-44(38)56-43)50-52-49(33-19-8-3-9-20-33)53-51(54-50)55-41-24-12-10-21-36(41)40-30-39(32-17-6-2-7-18-32)48-46(47(40)55)37-22-11-13-25-42(37)57-48/h1-30H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
InChIKeyNVELGADDZPBIOF-BGDCXFQZSA-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 ≤ 500783.09
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107415
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932732
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107069
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
1,2,3,4,7,8,9,10-octadeuterio-12-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-11-(2,3,4,5,6-pentadeuteriophenyl)indolo[2,3-a]carbazole
CID 162424890
1,2,3,4,5,6,7,8,9,10-decadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 164932802
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748625
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
1,2,3,6,7,8,9,10,11-nonadeuterio-12-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 164932878
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[1,2,3,4,5,6,7-heptadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 177267921
2-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-4,6-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 168748604
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole (CID 164932862) is 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccccc6)nc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c(-c8ccccc8)c8sc9c([2H])c([2H])c([2H])c([2H])c9c8c76)n5)c([2H])c([2H])c4c23)c([2H])c1[2H].
What is the InChIKey of 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is NVELGADDZPBIOF-BGDCXFQZSA-N. The full InChI is InChI=1S/C51H30N4S2/c1-4-15-31(16-5-1)35-23-14-26-43-45(35)38-28-27-34(29-44(38)56-43)50-52-49(33-19-8-3-9-20-33)53-51(54-50)55-41-24-12-10-21-36(41)40-30-39(32-17-6-2-7-18-32)48-46(47(40)55)37-22-11-13-25-42(37)57-48/h1-30H/i1D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D.
What are the key properties of 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole?
1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 783.09 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 1,2,3,4,7,8,9,10,11-nonadeuterio-12-[4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 164932862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).