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

C45H29N3S — CID 168748604

IUPAC2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)c([2H])c4[2H])n3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C45H29N3S/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43-46-44(36-26-20-33(21-27-36)31-12-5-2-6-13-31)48-45(47-43)37-28-22-34(23-29-37)38-15-9-17-41-42(38)39-14-7-8-16-40(39)49-41/h1-29H/i1D,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
InChIKeyPNKXVRJIVVCXLZ-UPNHRCBVSA-N
MW672.99 g/mol
LogP12.24
Rot. Bonds6

About 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

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 (PubChem CID 168748604) has the molecular formula C45H29N3S and a molecular weight of 672.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID168748604
Molecular FormulaC45H29N3S
Molecular Weight672.99 g/mol
Exact Mass672.39
IUPAC Name2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)c([2H])c4[2H])n3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C45H29N3S/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43-46-44(36-26-20-33(21-27-36)31-12-5-2-6-13-31)48-45(47-43)37-28-22-34(23-29-37)38-15-9-17-41-42(38)39-14-7-8-16-40(39)49-41/h1-29H/i1D,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
InChIKeyPNKXVRJIVVCXLZ-UPNHRCBVSA-N
XLogP12.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.99
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-(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-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-4-[1,2,4,6,7,9-hexadeuterio-8-[2,4,6,7,8,9-hexadeuterio-1-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]dibenzofuran-3-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 170514667
2-[3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-5-phenylphenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748703
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 171057050
2-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 170926439
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
1,2,3,4,6,7,8,9,10,11-decadeuterio-5-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]carbazole
CID 176637225
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
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 177107348
2-dibenzofuran-3-yl-4-phenyl-6-[2,3,4,6-tetradeuterio-5-[2,3,4,6-tetradeuterio-5-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748628
2-[4-(2,3-dihydro-1-benzothiophen-3-yl)phenyl]-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 177107100

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])nc(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)c([2H])c4[2H])n3)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is PNKXVRJIVVCXLZ-UPNHRCBVSA-N. The full InChI is InChI=1S/C45H29N3S/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43-46-44(36-26-20-33(21-27-36)31-12-5-2-6-13-31)48-45(47-43)37-28-22-34(23-29-37)38-15-9-17-41-42(38)39-14-7-8-16-40(39)49-41/h1-29H/i1D,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-[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?
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 has a molecular weight of 672.99 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168748604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).