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

C45H29N3O — CID 168748692

IUPAC2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-40-39-16-7-8-17-41(39)49-42(40)29-37/h1-29H/i7D,8D,16D,17D,26D,27D,29D
InChIKeyWNBBIPFQBQYIJM-PAEQGBIQSA-N
MW634.79 g/mol
LogP11.77
Rot. Bonds6

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

2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168748692) has the molecular formula C45H29N3O and a molecular weight of 634.79 g/mol. Its IUPAC name is 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID168748692
Molecular FormulaC45H29N3O
Molecular Weight634.79 g/mol
Exact Mass634.27
IUPAC Name2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-40-39-16-7-8-17-41(39)49-42(40)29-37/h1-29H/i7D,8D,16D,17D,26D,27D,29D
InChIKeyWNBBIPFQBQYIJM-PAEQGBIQSA-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 ≤ 500634.79
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-1,3,5-triazine
CID 168748912
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
1,2,3,4,6,8,9-heptadeuterio-7-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]dibenzofuran
CID 168748669
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-[1,2,4,6,8,9-hexadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 168748627
1,2,3,4,5,6,7,8-octadeuterio-9-[5-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)-2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177292506
2-[1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168748973
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-(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-(3,5-diphenylphenyl)-4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 177107189
9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 165165853
2-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3,4,5,6,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172520020
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 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) is 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc(-c7ccccc7)c6)n5)cc4)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is WNBBIPFQBQYIJM-PAEQGBIQSA-N. The full InChI is InChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-15-9-14-36(28-38)31-12-5-2-6-13-31)35-24-20-33(21-25-35)37-26-27-40-39-16-7-8-17-41(39)49-42(40)29-37/h1-29H/i7D,8D,16D,17D,26D,27D,29D.
What are the key properties of 2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 634.79 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-[4-(1,2,4,6,7,8,9-heptadeuteriodibenzofuran-3-yl)phenyl]-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168748692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).