2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

C45H29N3O — CID 171050661

IUPAC2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(-c4ccccc4)cc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-5-14-30(15-6-1)31-24-26-32(27-25-31)36-28-38(33-16-7-2-8-17-33)42-39(29-36)41-37(22-13-23-40(41)49-42)45-47-43(34-18-9-3-10-19-34)46-44(48-45)35-20-11-4-12-21-35/h1-29H/i2D,7D,8D,16D,17D
InChIKeyMDEHKTNPWDNQON-PBNXSMTPSA-N
MW632.78 g/mol
LogP11.77
Rot. Bonds6

About 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 171050661) has the molecular formula C45H29N3O and a molecular weight of 632.78 g/mol. Its IUPAC name is 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID171050661
Molecular FormulaC45H29N3O
Molecular Weight632.78 g/mol
Exact Mass632.26
IUPAC Name2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(-c4ccccc4)cc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)c([2H])c1[2H]
InChIInChI=1S/C45H29N3O/c1-5-14-30(15-6-1)31-24-26-32(27-25-31)36-28-38(33-16-7-2-8-17-33)42-39(29-36)41-37(22-13-23-40(41)49-42)45-47-43(34-18-9-3-10-19-34)46-44(48-45)35-20-11-4-12-21-35/h1-29H/i2D,7D,8D,16D,17D
InChIKeyMDEHKTNPWDNQON-PBNXSMTPSA-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-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050772
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 171050609
2-(6,8-diphenyldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 147117573
2-(9,9-dimethylfluoren-1-yl)-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050760
2-[6,8-bis(3-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 137496708
3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171050684
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166048412
2-dibenzofuran-4-yl-4-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 140946634
2-(4-naphthalen-1-ylphenyl)-4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 171050763
2-[6,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(6,8-dichlorodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]boronic acid
CID 161153309
2-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 137496577
2-dibenzofuran-4-yl-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770269

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 171050661) is 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc(-c4ccccc4)cc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)c([2H])c1[2H].
What is the InChIKey of 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MDEHKTNPWDNQON-PBNXSMTPSA-N. The full InChI is InChI=1S/C45H29N3O/c1-5-14-30(15-6-1)31-24-26-32(27-25-31)36-28-38(33-16-7-2-8-17-33)42-39(29-36)41-37(22-13-23-40(41)49-42)45-47-43(34-18-9-3-10-19-34)46-44(48-45)35-20-11-4-12-21-35/h1-29H/i2D,7D,8D,16D,17D.
What are the key properties of 2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-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-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 171050661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).