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

C45H29N3O — CID 168749068

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

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

2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168749068) has the molecular formula C45H29N3O and a molecular weight of 634.79 g/mol. Its IUPAC name is 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID168749068
Molecular FormulaC45H29N3O
Molecular Weight634.79 g/mol
Exact Mass634.27
IUPAC Name2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)c([2H])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43-46-44(36-26-20-33(21-27-36)31-12-5-2-6-13-31)48-45(47-43)37-28-22-34(23-29-37)38-15-9-16-40-39-14-7-8-17-41(39)49-42(38)40/h1-29H/i7D,8D,9D,14D,15D,16D,17D
InChIKeyLPJZGDIDPKBKHO-XWTMVGCNSA-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-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-(1,4,7,8,9-pentadeuterio-6-phenyldibenzofuran-2-yl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 171588021
2-chloro-4-(4-phenylphenyl)-6-(6,7,8,9-tetradeuteriodibenzofuran-4-yl)-1,3,5-triazine
CID 168953715
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-[1,2,3,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168748964
1,2,3,4,7,8,9-heptadeuterio-6-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167405399
2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168749025
1,2,3,4,6,7,8-heptadeuterio-5-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 169280161
2-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168770038
2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[8-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 168770647
2-[1,2,4,7,8,9-hexadeuterio-6-(2-phenyldibenzofuran-4-yl)dibenzofuran-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170514622

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 168749068) is 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c(-c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)c([2H])c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is LPJZGDIDPKBKHO-XWTMVGCNSA-N. The full InChI is InChI=1S/C45H29N3O/c1-3-10-30(11-4-1)32-18-24-35(25-19-32)43-46-44(36-26-20-33(21-27-36)31-12-5-2-6-13-31)48-45(47-43)37-28-22-34(23-29-37)38-15-9-16-40-39-14-7-8-17-41(39)49-42(38)40/h1-29H/i7D,8D,9D,14D,15D,16D,17D.
What are the key properties of 2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(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-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168749068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).