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

C55H33N3S2 — CID 171430881

IUPAC2-[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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2sc2c([2H])c(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)n4)c3)c([2H])c([2H])c21
InChIInChI=1S/C55H33N3S2/c1-3-12-34(13-4-1)37-17-9-19-40(30-37)53-56-54(58-55(57-53)42-26-29-47-50(33-42)59-48-23-11-22-43(51(47)48)35-14-5-2-6-15-35)41-20-10-18-38(31-41)39-25-27-45-46-28-24-36-16-7-8-21-44(36)52(46)60-49(45)32-39/h1-33H/i7D,8D,16D,21D,24D,25D,27D,28D,32D
InChIKeyNDSWQBWRQHDBOL-YCVQETTCSA-N
MW809.08 g/mol
LogP15.76
Rot. Bonds6

About 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

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 (PubChem CID 171430881) has the molecular formula C55H33N3S2 and a molecular weight of 809.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID171430881
Molecular FormulaC55H33N3S2
Molecular Weight809.08 g/mol
Exact Mass808.27
IUPAC Name2-[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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2sc2c([2H])c(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)n4)c3)c([2H])c([2H])c21
InChIInChI=1S/C55H33N3S2/c1-3-12-34(13-4-1)37-17-9-19-40(30-37)53-56-54(58-55(57-53)42-26-29-47-50(33-42)59-48-23-11-22-43(51(47)48)35-14-5-2-6-15-35)41-20-10-18-38(31-41)39-25-27-45-46-28-24-36-16-7-8-21-44(36)52(46)60-49(45)32-39/h1-33H/i7D,8D,16D,21D,24D,25D,27D,28D,32D
InChIKeyNDSWQBWRQHDBOL-YCVQETTCSA-N
XLogP15.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.08
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)-4-(9-phenyldibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 171430903
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
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
2,4-bis(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797737
2-[3-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4-phenyl-6-(9-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171430770
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748974
2-(2,3,4,5,6-pentadeuteriophenyl)-4-(3-phenylphenyl)-6-[9-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-yl]-1,3,5-triazine
CID 171414884
2-(3,5-diphenylphenyl)-4-(1,2,3,4,5,6,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-7-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171430819
2-chloro-4-[3-(1,3,4,5,6,7-hexadeuterio-8-phenylnaphthalen-2-yl)phenyl]-6-(9-phenyldibenzothiophen-2-yl)-1,3,5-triazine
CID 168845137
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527
2-[9-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170193405
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2sc2c([2H])c(-c3cccc(-c4nc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc6c(c5)sc5cccc(-c7ccccc7)c56)n4)c3)c([2H])c([2H])c21.
What is the InChIKey of 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?
The InChIKey is NDSWQBWRQHDBOL-YCVQETTCSA-N. The full InChI is InChI=1S/C55H33N3S2/c1-3-12-34(13-4-1)37-17-9-19-40(30-37)53-56-54(58-55(57-53)42-26-29-47-50(33-42)59-48-23-11-22-43(51(47)48)35-14-5-2-6-15-35)41-20-10-18-38(31-41)39-25-27-45-46-28-24-36-16-7-8-21-44(36)52(46)60-49(45)32-39/h1-33H/i7D,8D,16D,21D,24D,25D,27D,28D,32D.
What are the key properties of 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?
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 has a molecular weight of 809.08 g/mol, XLogP of 15.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171430881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).