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

C41H27N3S2 — CID 177107100

IUPAC2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccccc6)nc(-c6ccc(C7CSc8ccccc87)cc6)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C41H27N3S2/c1-3-10-26(11-4-1)31-15-9-17-36-38(31)33-23-22-30(24-37(33)46-36)41-43-39(28-12-5-2-6-13-28)42-40(44-41)29-20-18-27(19-21-29)34-25-45-35-16-8-7-14-32(34)35/h1-24,34H,25H2/i1D,3D,4D,9D,10D,11D,15D,17D,22D,23D,24D
InChIKeyDDXBAIKYTBBTIS-FLPBZGPLSA-N
MW636.89 g/mol
LogP11.15
Rot. Bonds5

About 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

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 (PubChem CID 177107100) has the molecular formula C41H27N3S2 and a molecular weight of 636.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID177107100
Molecular FormulaC41H27N3S2
Molecular Weight636.89 g/mol
Exact Mass636.23
IUPAC Name2-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccccc6)nc(-c6ccc(C7CSc8ccccc87)cc6)n5)c([2H])c([2H])c4c23)c([2H])c1[2H]
InChIInChI=1S/C41H27N3S2/c1-3-10-26(11-4-1)31-15-9-17-36-38(31)33-23-22-30(24-37(33)46-36)41-43-39(28-12-5-2-6-13-28)42-40(44-41)29-20-18-27(19-21-29)34-25-45-35-16-8-7-14-32(34)35/h1-24,34H,25H2/i1D,3D,4D,9D,10D,11D,15D,17D,22D,23D,24D
InChIKeyDDXBAIKYTBBTIS-FLPBZGPLSA-N
XLogP11.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.89
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 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-[1,2,4,6,7,8-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
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-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107191
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-(3,5-diphenylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2-phenylphenyl)dibenzothiophen-3-yl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107312
2-dibenzothiophen-1-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107441
2-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107221
2-(1,2,4,6,7,8-hexadeuterio-9-triphenylen-2-yldibenzothiophen-3-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107402
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3sc4c([2H])c(-c5nc(-c6ccccc6)nc(-c6ccc(C7CSc8ccccc87)cc6)n5)c([2H])c([2H])c4c23)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is DDXBAIKYTBBTIS-FLPBZGPLSA-N. The full InChI is InChI=1S/C41H27N3S2/c1-3-10-26(11-4-1)31-15-9-17-36-38(31)33-23-22-30(24-37(33)46-36)41-43-39(28-12-5-2-6-13-28)42-40(44-41)29-20-18-27(19-21-29)34-25-45-35-16-8-7-14-32(34)35/h1-24,34H,25H2/i1D,3D,4D,9D,10D,11D,15D,17D,22D,23D,24D.
What are the key properties of 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?
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 has a molecular weight of 636.89 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177107100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).