2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

C144H97N9S3 — CID 164951502

IUPAC2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(C)c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])nc(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6[2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C52H35N3S.2C46H31N3S/c1-34-15-11-24-40(29-34)51-53-50(37-20-9-4-10-21-37)54-52(55-51)43-32-41(36-18-7-3-8-19-36)31-42(33-43)45-26-14-28-47-46-27-13-25-44(48(46)56-49(45)47)39-23-12-22-38(30-39)35-16-5-2-6-17-35;1-30-12-8-17-35(28-30)31-24-26-34(27-25-31)45-47-44(33-15-6-3-7-16-33)48-46(49-45)37-19-9-18-36(29-37)39-21-11-23-41-40-22-10-20-38(42(40)50-43(39)41)32-13-4-2-5-14-32;1-30-11-8-16-37(29-30)31-21-23-32(24-22-31)38-17-9-19-40-41-20-10-18-39(43(41)50-42(38)40)33-25-27-36(28-26-33)46-48-44(34-12-4-2-5-13-34)47-45(49-46)35-14-6-3-7-15-35/h2-33H,1H3;2*2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D;2*2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
InChIKeyAPCNYBYZNSKEMB-HPMNSMLISA-N
MW2138.16 g/mol
LogP39.32
Rot. Bonds19

About 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (PubChem CID 164951502) has the molecular formula C144H97N9S3 and a molecular weight of 2138.16 g/mol. Its IUPAC name is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
PubChem CID164951502
Molecular FormulaC144H97N9S3
Molecular Weight2138.16 g/mol
Exact Mass2136.26
IUPAC Name2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(C)c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])nc(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6[2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C52H35N3S.2C46H31N3S/c1-34-15-11-24-40(29-34)51-53-50(37-20-9-4-10-21-37)54-52(55-51)43-32-41(36-18-7-3-8-19-36)31-42(33-43)45-26-14-28-47-46-27-13-25-44(48(46)56-49(45)47)39-23-12-22-38(30-39)35-16-5-2-6-17-35;1-30-12-8-17-35(28-30)31-24-26-34(27-25-31)45-47-44(33-15-6-3-7-16-33)48-46(49-45)37-19-9-18-36(29-37)39-21-11-23-41-40-22-10-20-38(42(40)50-43(39)41)32-13-4-2-5-14-32;1-30-11-8-16-37(29-30)31-21-23-32(24-22-31)38-17-9-19-40-41-20-10-18-39(43(41)50-42(38)40)33-25-27-36(28-26-33)46-48-44(34-12-4-2-5-13-34)47-45(49-46)35-14-6-3-7-15-35/h2-33H,1H3;2*2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D;2*2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
InChIKeyAPCNYBYZNSKEMB-HPMNSMLISA-N
XLogP39.32
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002138.16
LogP ≤ 539.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 171402502
4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 164956162
2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,3,4-trideuterio-5-[2,3,4,5,6,7-hexadeuterio-8-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9H-fluoren-1-yl]phenyl]-1,3,5-triazine
CID 118685436
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 164788669
1,2,3,6,8,9-hexadeuterio-7-methyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophene
CID 172513428
2,4-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 164788714
1,2,3,4,5,6,7,8-octadeuterio-9-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-[4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 170520593
3,4,5,6,10,11,12,13,19,20,21,25-dodecadeuterio-22-[2,3,4,6-tetradeuterio-5-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-17-thia-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaene
CID 164983529
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(1,3,4,5,6,7,8,9,10,11,12,13,14,15,16-pentadecadeuteriotetraphenylen-2-yl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 168811171
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
2,3,4,5-tetradeuterio-6-[2,3,4,6-tetradeuterio-5-[4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5-tetradeuterio-6-hydroxyphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenol
CID 177070747
2-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-4-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,5,6-tetradeuterio-4-methylphenyl)phenyl]-1,3,5-triazine
CID 167596744

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine (CID 164951502) is 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c(C)c4[2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])nc(-c3c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6[2H])c([2H])c([2H])c([2H])c45)c3[2H])n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c([2H])c5c4sc4c(-c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c(C)c7[2H])c([2H])c6[2H])c([2H])c([2H])c([2H])c45)c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
The InChIKey is APCNYBYZNSKEMB-HPMNSMLISA-N. The full InChI is InChI=1S/C52H35N3S.2C46H31N3S/c1-34-15-11-24-40(29-34)51-53-50(37-20-9-4-10-21-37)54-52(55-51)43-32-41(36-18-7-3-8-19-36)31-42(33-43)45-26-14-28-47-46-27-13-25-44(48(46)56-49(45)47)39-23-12-22-38(30-39)35-16-5-2-6-17-35;1-30-12-8-17-35(28-30)31-24-26-34(27-25-31)45-47-44(33-15-6-3-7-16-33)48-46(49-45)37-19-9-18-36(29-37)39-21-11-23-41-40-22-10-20-38(42(40)50-43(39)41)32-13-4-2-5-14-32;1-30-11-8-16-37(29-30)31-21-23-32(24-22-31)38-17-9-19-40-41-20-10-18-39(43(41)50-42(38)40)33-25-27-36(28-26-33)46-48-44(34-12-4-2-5-13-34)47-45(49-46)35-14-6-3-7-15-35/h2-33H,1H3;2*2-29H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D;2*2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D.
What are the key properties of 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine?
2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine has a molecular weight of 2138.16 g/mol, XLogP of 39.32, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2,3,4,5,6-pentadeuteriophenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,3,7,8,9-hexadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-1,3,5-triazine;2-(2,3,4,5,6-pentadeuteriophenyl)-4-(2,3,4,6-tetradeuterio-5-methylphenyl)-6-[2,4,6-trideuterio-3-[1,2,3,7,8,9-hexadeuterio-6-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-4-yl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 164951502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).