2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine

C39H23N3OS — CID 168748667

IUPAC2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H23N3OS/c1-2-8-25(9-3-1)37-40-38(42-39(41-37)28-19-20-30-29-10-4-6-12-33(29)43-34(30)22-28)26-16-14-24(15-17-26)27-18-21-32-31-11-5-7-13-35(31)44-36(32)23-27/h1-23H/i5D,7D,11D,13D,18D,21D,23D
InChIKeyKPDNTVQYCUIOLF-BASQCWIYSA-N
MW588.74 g/mol
LogP10.81
Rot. Bonds4

About 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168748667) has the molecular formula C39H23N3OS and a molecular weight of 588.74 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID168748667
Molecular FormulaC39H23N3OS
Molecular Weight588.74 g/mol
Exact Mass588.20
IUPAC Name2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C39H23N3OS/c1-2-8-25(9-3-1)37-40-38(42-39(41-37)28-19-20-30-29-10-4-6-12-33(29)43-34(30)22-28)26-16-14-24(15-17-26)27-18-21-32-31-11-5-7-13-35(31)44-36(32)23-27/h1-23H/i5D,7D,11D,13D,18D,21D,23D
InChIKeyKPDNTVQYCUIOLF-BASQCWIYSA-N
XLogP10.81
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[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-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-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-(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-(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-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 177107351
2-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzothiophen-2-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749079
2-dibenzofuran-3-yl-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138729899
2-dibenzofuran-3-yl-4-phenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,5-triazine
CID 138729900
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-[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-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 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) is 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(sc3c([2H])c(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)oc6ccccc67)n5)cc4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is KPDNTVQYCUIOLF-BASQCWIYSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-2-8-25(9-3-1)37-40-38(42-39(41-37)28-19-20-30-29-10-4-6-12-33(29)43-34(30)22-28)26-16-14-24(15-17-26)27-18-21-32-31-11-5-7-13-35(31)44-36(32)23-27/h1-23H/i5D,7D,11D,13D,18D,21D,23D.
What are the key properties of 2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzofuran-3-yl-4-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 588.74 g/mol, XLogP of 10.81, 4 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-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzothiophen-3-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168748667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).