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

C45H28N4O — CID 171050621

IUPAC3-[4-[6-(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(-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c23)c([2H])c1[2H]
InChIInChI=1S/C45H28N4O/c1-4-14-29(15-5-1)33-21-12-22-35-41-36(23-13-25-40(41)50-42(33)35)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-26-27-39-37(28-31)34-20-10-11-24-38(34)49(39)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D
InChIKeyWOVAFCFGAJQZGL-KMIUACPRSA-N
MW645.78 g/mol
LogP11.54
Rot. Bonds5

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

3-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 171050621) has the molecular formula C45H28N4O and a molecular weight of 645.78 g/mol. Its IUPAC name is 3-[4-[6-(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-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID171050621
Molecular FormulaC45H28N4O
Molecular Weight645.78 g/mol
Exact Mass645.26
IUPAC Name3-[4-[6-(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(-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c23)c([2H])c1[2H]
InChIInChI=1S/C45H28N4O/c1-4-14-29(15-5-1)33-21-12-22-35-41-36(23-13-25-40(41)50-42(33)35)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-26-27-39-37(28-31)34-20-10-11-24-38(34)49(39)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D
InChIKeyWOVAFCFGAJQZGL-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-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770588
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
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-[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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-9-phenylcarbazole
CID 154602054
3-[6-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168770097
9-phenyl-3-[6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-1-yl]carbazole
CID 163662188
9-phenyl-3-[6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-1-yl]carbazole
CID 148610640
3-[9-[4-(7-carbazol-9-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-phenylcarbazole
CID 168768747
9-phenyl-3-[9-[4-phenyl-6-(1-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]carbazole
CID 168768735
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-9-phenylcarbazole;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]-9-phenylcarbazole;4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenylcarbazole
CID 159835657
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-(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-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 171050621) is 3-[4-[6-(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-(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-(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(-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)c23)c([2H])c1[2H].
What is the InChIKey of 3-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is WOVAFCFGAJQZGL-KMIUACPRSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-14-29(15-5-1)33-21-12-22-35-41-36(23-13-25-40(41)50-42(33)35)45-47-43(30-16-6-2-7-17-30)46-44(48-45)31-26-27-39-37(28-31)34-20-10-11-24-38(34)49(39)32-18-8-3-9-19-32/h1-28H/i1D,4D,5D,14D,15D.
What are the key properties of 3-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
3-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-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-[4-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 171050621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).