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

C45H27N3OS — CID 168748628

IUPAC2-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
SMILES[2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c2[2H])c1[2H]
InChIInChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)43-46-44(48-45(47-43)33-23-24-36-35-17-4-6-20-38(35)49-39(36)27-33)32-16-9-14-30(26-32)29-13-8-15-31(25-29)34-19-10-22-41-42(34)37-18-5-7-21-40(37)50-41/h1-27H/i5D,7D,8D,9D,10D,13D,14D,15D,16D,18D,19D,21D,22D,25D,26D
InChIKeyDSAXBKGXHNBIHL-JHKYKGCVSA-N
MW672.89 g/mol
LogP12.47
Rot. Bonds5

About 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

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 (PubChem CID 168748628) has the molecular formula C45H27N3OS and a molecular weight of 672.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID168748628
Molecular FormulaC45H27N3OS
Molecular Weight672.89 g/mol
Exact Mass672.28
IUPAC Name2-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
SMILES[2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c2[2H])c1[2H]
InChIInChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)43-46-44(48-45(47-43)33-23-24-36-35-17-4-6-20-38(35)49-39(36)27-33)32-16-9-14-30(26-32)29-13-8-15-31(25-29)34-19-10-22-41-42(34)37-18-5-7-21-40(37)50-41/h1-27H/i5D,7D,8D,9D,10D,13D,14D,15D,16D,18D,19D,21D,22D,25D,26D
InChIKeyDSAXBKGXHNBIHL-JHKYKGCVSA-N
XLogP12.47
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.89
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 168748723
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-(2-dibenzofuran-3-ylphenyl)-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107430
2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 168748667
2-dibenzofuran-3-yl-4-phenyl-6-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 168748857
2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107351
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107200
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzothiophen-3-yl)-4-(3-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107077
2-dibenzofuran-3-yl-4-[1,2,4,6,7,8-hexadeuterio-9-(4-phenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 177107375
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-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-[8-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 172512185

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3c([2H])c([2H])c([2H])c4sc5c([2H])c([2H])c([2H])c([2H])c5c34)c2[2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is DSAXBKGXHNBIHL-JHKYKGCVSA-N. The full InChI is InChI=1S/C45H27N3OS/c1-2-11-28(12-3-1)43-46-44(48-45(47-43)33-23-24-36-35-17-4-6-20-38(35)49-39(36)27-33)32-16-9-14-30(26-32)29-13-8-15-31(25-29)34-19-10-22-41-42(34)37-18-5-7-21-40(37)50-41/h1-27H/i5D,7D,8D,9D,10D,13D,14D,15D,16D,18D,19D,21D,22D,25D,26D.
What are the key properties of 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?
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 has a molecular weight of 672.89 g/mol, XLogP of 12.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168748628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).