1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole

C45H28N4O — CID 172516363

IUPAC1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole
SMILES[2H]c1cc([2H])c(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc1-c1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1
InChIInChI=1S/C45H28N4O/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)36-21-12-24-41-42(36)37-28-32(25-26-40(37)50-41)31-17-11-18-33(27-31)49-38-22-9-7-19-34(38)35-20-8-10-23-39(35)49/h1-28H/i7D,8D,9D,17D,18D,19D,20D,22D,23D
InChIKeyPKINQHLCEWUQCB-XDVVKTDWSA-N
MW649.80 g/mol
LogP11.54
Rot. Bonds5

About 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole

1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole (PubChem CID 172516363) has the molecular formula C45H28N4O and a molecular weight of 649.80 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole
PubChem CID172516363
Molecular FormulaC45H28N4O
Molecular Weight649.80 g/mol
Exact Mass649.28
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole
SMILES[2H]c1cc([2H])c(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc1-c1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1
InChIInChI=1S/C45H28N4O/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)36-21-12-24-41-42(36)37-28-32(25-26-40(37)50-41)31-17-11-18-33(27-31)49-38-22-9-7-19-34(38)35-20-8-10-23-39(35)49/h1-28H/i7D,8D,9D,17D,18D,19D,20D,22D,23D
InChIKeyPKINQHLCEWUQCB-XDVVKTDWSA-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 ≤ 500649.80
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole with MolForge

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Related Compounds

1,3,4,5,6,8-hexadeuterio-9-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5-phenylphenyl]carbazole
CID 170536757
9-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 172516347
1,2,3,4-tetradeuterio-9-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113391
1,2,3,4,5,6,7,8-octadeuterio-9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 169059487
1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177292415
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
1,2,3,4-tetradeuterio-9-[4-[4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275312
1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113356
2-dibenzofuran-4-yl-4-[8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 168770269
1,3,4,5,6,8-hexadeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 169059479
9-(3-phenylphenyl)-3-[9-[4-(4-phenylphenyl)-6-[8-[9-(3-phenylphenyl)carbazol-3-yl]dibenzofuran-1-yl]-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
CID 167377446
1,2,3,4,5,6,7,8-octadeuterio-9-[4-phenyl-6-(9-phenyldibenzofuran-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 169018089

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole (CID 172516363) is 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole is [2H]c1cc([2H])c(-n2c3c([2H])cc([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc1-c1ccc2oc3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2c1.
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole?
The InChIKey is PKINQHLCEWUQCB-XDVVKTDWSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)36-21-12-24-41-42(36)37-28-32(25-26-40(37)50-41)31-17-11-18-33(27-31)49-38-22-9-7-19-34(38)35-20-8-10-23-39(35)49/h1-28H/i7D,8D,9D,17D,18D,19D,20D,22D,23D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole?
1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole has a molecular weight of 649.80 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 1,2,3,4,5,6,8-heptadeuterio-9-[2,4-dideuterio-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]carbazole is sourced from PubChem (CID 172516363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).