2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C45H29N3O — CID 171588021

IUPAC2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c32)c1-c1ccccc1
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-24-34(25-23-32)43-46-44(36-19-10-18-35(28-36)31-14-6-2-7-15-31)48-45(47-43)37-26-27-41-40(29-37)39-21-11-20-38(42(39)49-41)33-16-8-3-9-17-33/h1-29H/i11D,20D,21D,27D,29D
InChIKeyHPPXHYATTPCLFX-LJZDGGGDSA-N
MW632.78 g/mol
LogP11.77
Rot. Bonds6

About 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 171588021) has the molecular formula C45H29N3O and a molecular weight of 632.78 g/mol. Its IUPAC name is 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID171588021
Molecular FormulaC45H29N3O
Molecular Weight632.78 g/mol
Exact Mass632.26
IUPAC Name2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c32)c1-c1ccccc1
InChIInChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-24-34(25-23-32)43-46-44(36-19-10-18-35(28-36)31-14-6-2-7-15-31)48-45(47-43)37-26-27-41-40(29-37)39-21-11-20-38(42(39)49-41)33-16-8-3-9-17-33/h1-29H/i11D,20D,21D,27D,29D
InChIKeyHPPXHYATTPCLFX-LJZDGGGDSA-N
XLogP11.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169279980
2-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280043
2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168749068
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(1,4,7,9-tetradeuterio-6-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 171414815
2-phenyl-4-(4-phenylphenyl)-6-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,3,5-triazine
CID 168748982
2-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 169280134
2-[3-(1,2,3,4,5,6,7,9,10-nonadeuterionaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 168730539
2-dibenzofuran-3-yl-4-[1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748860
2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
CID 168769976
2-(2,3,4,6,7,9-hexadeuterio-8-phenyldibenzofuran-1-yl)-4-[3-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 169053936
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748692
2-dibenzofuran-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155481524

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 171588021) is 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c32)c1-c1ccccc1.
What is the InChIKey of 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is HPPXHYATTPCLFX-LJZDGGGDSA-N. The full InChI is InChI=1S/C45H29N3O/c1-4-12-30(13-5-1)32-22-24-34(25-23-32)43-46-44(36-19-10-18-35(28-36)31-14-6-2-7-15-31)48-45(47-43)37-26-27-41-40(29-37)39-21-11-20-38(42(39)49-41)33-16-8-3-9-17-33/h1-29H/i11D,20D,21D,27D,29D.
What are the key properties of 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 632.78 g/mol, XLogP of 11.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 171588021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).