2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole

C45H28N4O — CID 177129442

IUPAC2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5n(-c5ccc6c(c5)oc5cc(-c7ccccc7)ccc56)c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C45H28N4O/c1-4-12-29(13-5-1)32-20-24-37-38-25-22-34(28-42(38)50-41(37)27-32)49-39-19-11-10-18-35(39)36-23-21-33(26-40(36)49)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28H/i2D,3D,6D,7D,8D,9D,14D,15D,16D,17D
InChIKeyYDVRRAOAALJMFR-MAQGNOABSA-N
MW650.81 g/mol
LogP11.54
Rot. Bonds5

About 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole

2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole (PubChem CID 177129442) has the molecular formula C45H28N4O and a molecular weight of 650.81 g/mol. Its IUPAC name is 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole.

Molecular Properties

Compound Name2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole
PubChem CID177129442
Molecular FormulaC45H28N4O
Molecular Weight650.81 g/mol
Exact Mass650.29
IUPAC Name2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5n(-c5ccc6c(c5)oc5cc(-c7ccccc7)ccc56)c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H]
InChIInChI=1S/C45H28N4O/c1-4-12-29(13-5-1)32-20-24-37-38-25-22-34(28-42(38)50-41(37)27-32)49-39-19-11-10-18-35(39)36-23-21-33(26-40(36)49)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28H/i2D,3D,6D,7D,8D,9D,14D,15D,16D,17D
InChIKeyYDVRRAOAALJMFR-MAQGNOABSA-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 ≤ 500650.81
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[7-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 168770415
9-[17-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-yl]carbazole
CID 162781384
11-[7-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-5-phenylindolo[3,2-b]carbazole
CID 165165919
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 146335707
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 168770082
9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-2-phenylcarbazole;2,7-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3,6-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;2-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 162161772
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-phenylcarbazole
CID 146336156
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 166009472
9-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-2-phenylcarbazole
CID 169059424
3-[8-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-9-phenylcarbazole
CID 168769843
9-[9-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-3-phenylcarbazole;9-[9-[4-dibenzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-3-phenylcarbazole;9-[9-[4-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-2-phenylcarbazole
CID 159038565
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-(4-phenylphenyl)carbazole
CID 154602336

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole?
The IUPAC name of 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole (CID 177129442) is 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole.
What is the SMILES notation for 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole?
The canonical SMILES for 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c5ccccc5n(-c5ccc6c(c5)oc5cc(-c7ccccc7)ccc56)c4c3)nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])n2)c([2H])c1[2H].
What is the InChIKey of 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole?
The InChIKey is YDVRRAOAALJMFR-MAQGNOABSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-12-29(13-5-1)32-20-24-37-38-25-22-34(28-42(38)50-41(37)27-32)49-39-19-11-10-18-35(39)36-23-21-33(26-40(36)49)45-47-43(30-14-6-2-7-15-30)46-44(48-45)31-16-8-3-9-17-31/h1-28H/i2D,3D,6D,7D,8D,9D,14D,15D,16D,17D.
What are the key properties of 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole?
2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole has a molecular weight of 650.81 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 2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-9-(7-phenyldibenzofuran-3-yl)carbazole is sourced from PubChem (CID 177129442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).