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

C45H28N4O — CID 168770097

IUPAC3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H28N4O/c1-4-14-29(15-5-1)43-46-44(30-16-6-2-7-17-30)48-45(47-43)37-24-13-23-36-35-22-12-21-33(41(35)50-42(36)37)31-26-27-40-38(28-31)34-20-10-11-25-39(34)49(40)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D
InChIKeyFGCGMZNPFJIAOT-KMIUACPRSA-N
MW645.78 g/mol
LogP11.54
Rot. Bonds5

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

3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole (PubChem CID 168770097) has the molecular formula C45H28N4O and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
PubChem CID168770097
Molecular FormulaC45H28N4O
Molecular Weight645.78 g/mol
Exact Mass645.26
IUPAC Name3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)n2)c([2H])c1[2H]
InChIInChI=1S/C45H28N4O/c1-4-14-29(15-5-1)43-46-44(30-16-6-2-7-17-30)48-45(47-43)37-24-13-23-36-35-22-12-21-33(41(35)50-42(36)37)31-26-27-40-38(28-31)34-20-10-11-25-39(34)49(40)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D
InChIKeyFGCGMZNPFJIAOT-KMIUACPRSA-N
XLogP11.54
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.78
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 122501655
3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770588
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5,7-diphenylindolo[2,3-b]carbazole
CID 118020105
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole
CID 162780675
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-triphenylen-2-yldibenzofuran-2-yl]carbazole
CID 162780704
3-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 171050621
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
CID 162780284
3-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 168770380
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
9-[6-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole;9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole;9-[4-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole
CID 163708989
9-[4-[4-carbazol-9-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-6-(3-phenylphenyl)dibenzofuran-2-yl]carbazole
CID 162780660
1,2,3,4-tetradeuterio-9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenylphenyl)carbazole
CID 177275529

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole?
The IUPAC name of 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole (CID 168770097) is 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)n2)c([2H])c1[2H].
What is the InChIKey of 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole?
The InChIKey is FGCGMZNPFJIAOT-KMIUACPRSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)43-46-44(30-16-6-2-7-17-30)48-45(47-43)37-24-13-23-36-35-22-12-21-33(41(35)50-42(36)37)31-26-27-40-38(28-31)34-20-10-11-25-39(34)49(40)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D.
What are the key properties of 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole?
3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole has a molecular weight of 645.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 168770097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).