2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine

C53H31N3S2 — CID 176775659

IUPAC2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(sc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c(-c5nc(-c6ccccc6)nc(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7sc8c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c([2H])c8c67)n5)c43)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C53H31N3S2/c1-4-14-32(15-5-1)35-24-26-41-45(30-35)57-49-39-22-12-10-20-37(39)28-43(47(41)49)52-54-51(34-18-8-3-9-19-34)55-53(56-52)44-29-38-21-11-13-23-40(38)50-48(44)42-27-25-36(31-46(42)58-50)33-16-6-2-7-17-33/h1-31H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
InChIKeyACIZDMYPLHAZIQ-QQZNDQTHSA-N
MW800.14 g/mol
LogP15.25
Rot. Bonds5

About 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine

2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine (PubChem CID 176775659) has the molecular formula C53H31N3S2 and a molecular weight of 800.14 g/mol. Its IUPAC name is 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine
PubChem CID176775659
Molecular FormulaC53H31N3S2
Molecular Weight800.14 g/mol
Exact Mass799.36
IUPAC Name2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(sc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c(-c5nc(-c6ccccc6)nc(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7sc8c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c([2H])c8c67)n5)c43)c2[2H])c([2H])c1[2H]
InChIInChI=1S/C53H31N3S2/c1-4-14-32(15-5-1)35-24-26-41-45(30-35)57-49-39-22-12-10-20-37(39)28-43(47(41)49)52-54-51(34-18-8-3-9-19-34)55-53(56-52)44-29-38-21-11-13-23-40(38)50-48(44)42-27-25-36(31-46(42)58-50)33-16-6-2-7-17-33/h1-31H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D
InChIKeyACIZDMYPLHAZIQ-QQZNDQTHSA-N
XLogP15.25
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.14
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine 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
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168749080
2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
CID 176775578
2-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749005
2-[1,2,4,6,7-pentadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749051
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
2-[3-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-5-phenylphenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748941
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831351
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
1,2,3,4,5,7,8-heptadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)-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 177292533
2-[3-(1,2,3,4,5,6,7,8,10-nonadeuterionaphtho[1,2-b][1]benzothiol-9-yl)phenyl]-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171430881
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-4-phenyl-6-(7-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509598

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine (CID 176775659) is 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(sc4c5c([2H])c([2H])c([2H])c([2H])c5c([2H])c(-c5nc(-c6ccccc6)nc(-c6c([2H])c7c([2H])c([2H])c([2H])c([2H])c7c7sc8c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c([2H])c8c67)n5)c43)c2[2H])c([2H])c1[2H].
What is the InChIKey of 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine?
The InChIKey is ACIZDMYPLHAZIQ-QQZNDQTHSA-N. The full InChI is InChI=1S/C53H31N3S2/c1-4-14-32(15-5-1)35-24-26-41-45(30-35)57-49-39-22-12-10-20-37(39)28-43(47(41)49)52-54-51(34-18-8-3-9-19-34)55-53(56-52)44-29-38-21-11-13-23-40(38)50-48(44)42-27-25-36(31-46(42)58-50)33-16-6-2-7-17-33/h1-31H/i1D,2D,4D,5D,6D,7D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D.
What are the key properties of 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine?
2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 800.14 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1,2,3,4,5,7,8,10-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzothiol-6-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176775659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).