3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C51H32N4O — CID 171050684

IUPAC3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)n5)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C51H32N4O/c1-5-16-33(17-6-1)37-31-41(34-18-7-2-8-19-34)48-43(32-37)47-40(25-15-27-46(47)56-48)51-53-49(35-20-9-3-10-21-35)52-50(54-51)36-28-29-45-42(30-36)39-24-13-14-26-44(39)55(45)38-22-11-4-12-23-38/h1-32H/i1D,2D,5D,6D,7D,8D,16D,17D,18D,19D
InChIKeyHKYDZYLUMCJFFW-ATMZEYPUSA-N
MW726.91 g/mol
LogP13.20
Rot. Bonds6

About 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 171050684) has the molecular formula C51H32N4O and a molecular weight of 726.91 g/mol. Its IUPAC name is 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID171050684
Molecular FormulaC51H32N4O
Molecular Weight726.91 g/mol
Exact Mass726.32
IUPAC Name3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)n5)c4c3c2)c([2H])c1[2H]
InChIInChI=1S/C51H32N4O/c1-5-16-33(17-6-1)37-31-41(34-18-7-2-8-19-34)48-43(32-37)47-40(25-15-27-46(47)56-48)51-53-49(35-20-9-3-10-21-35)52-50(54-51)36-28-29-45-42(30-36)39-24-13-14-26-44(39)55(45)38-22-11-4-12-23-38/h1-32H/i1D,2D,5D,6D,7D,8D,16D,17D,18D,19D
InChIKeyHKYDZYLUMCJFFW-ATMZEYPUSA-N
XLogP13.20
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171050621
3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770588
3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 168770380
2-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-(4-phenylphenyl)dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 171050661
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 137496780
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 146300876
3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770097
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
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9-phenylcarbazole
CID 154602054
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]-9-phenyldibenzofuran-2-yl]carbazole
CID 162780378
3-[2-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]phenyl]-9-phenylcarbazole
CID 154602257

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 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) is 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3oc4cccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)n5)c4c3c2)c([2H])c1[2H].
What is the InChIKey of 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is HKYDZYLUMCJFFW-ATMZEYPUSA-N. The full InChI is InChI=1S/C51H32N4O/c1-5-16-33(17-6-1)37-31-41(34-18-7-2-8-19-34)48-43(32-37)47-40(25-15-27-46(47)56-48)51-53-49(35-20-9-3-10-21-35)52-50(54-51)36-28-29-45-42(30-36)39-24-13-14-26-44(39)55(45)38-22-11-4-12-23-38/h1-32H/i1D,2D,5D,6D,7D,8D,16D,17D,18D,19D.
What are the key properties of 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 726.91 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6,8-bis(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 171050684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).