2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine

C41H25N3O — CID 170926802

IUPAC2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1ccc2oc3ccc([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)c3c2c1
InChIInChI=1S/C41H25N3O/c1-2-11-27(12-3-1)39-42-40(44-41(43-39)34-18-10-20-37-38(34)33-17-8-9-19-36(33)45-37)28-23-21-26(22-24-28)35-25-29-13-4-5-14-30(29)31-15-6-7-16-32(31)35/h1-25H/i8D,18D
InChIKeyKJFXXVMWZHXEGC-IXPXBUKLSA-N
MW577.68 g/mol
LogP10.75
Rot. Bonds4

About 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine

2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 170926802) has the molecular formula C41H25N3O and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID170926802
Molecular FormulaC41H25N3O
Molecular Weight577.68 g/mol
Exact Mass577.21
IUPAC Name2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1ccc2oc3ccc([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)c3c2c1
InChIInChI=1S/C41H25N3O/c1-2-11-27(12-3-1)39-42-40(44-41(43-39)34-18-10-20-37-38(34)33-17-8-9-19-36(33)45-37)28-23-21-26(22-24-28)35-25-29-13-4-5-14-30(29)31-15-6-7-16-32(31)35/h1-25H/i8D,18D
InChIKeyKJFXXVMWZHXEGC-IXPXBUKLSA-N
XLogP10.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-phenanthren-3-yl-4-(2-phenylphenyl)-6-(2,6,8-trideuteriodibenzofuran-1-yl)-1,3,5-triazine
CID 170926834
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
2-dibenzofuran-1-yl-4-(10-phenylphenanthren-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 174314611
2-[2-(4-phenanthren-9-ylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491098
4-(4-dibenzofuran-1-ylphenyl)-6-(4-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 121460845
2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 170927069
2-naphthalen-2-yl-4-(3-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 158931089
2-dibenzofuran-1-yl-4-(7-phenylphenanthren-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-(10-phenylphenanthren-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-1-yl-4-phenyl-6-(7-phenylphenanthren-2-yl)-1,3,5-triazine
CID 164965307
2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine
CID 174314994
2-dibenzofuran-2-yl-4-(7-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741837
2-(9-phenanthren-9-yldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 147818136
2-[4-(12-dibenzofuran-1-ylchrysen-6-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155655362

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine (CID 170926802) is 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine is [2H]c1ccc2oc3ccc([2H])c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)n4)c3c2c1.
What is the InChIKey of 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is KJFXXVMWZHXEGC-IXPXBUKLSA-N. The full InChI is InChI=1S/C41H25N3O/c1-2-11-27(12-3-1)39-42-40(44-41(43-39)34-18-10-20-37-38(34)33-17-8-9-19-36(33)45-37)28-23-21-26(22-24-28)35-25-29-13-4-5-14-30(29)31-15-6-7-16-32(31)35/h1-25H/i8D,18D.
What are the key properties of 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine?
2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 577.68 g/mol, XLogP of 10.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-dideuteriodibenzofuran-1-yl)-4-(4-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170926802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).