1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole

C45H28N4O — CID 177129611

IUPAC1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([2H])c1n2-c1ccc2c(c1)oc1cccc(-c3ccccc3)c12
InChIInChI=1S/C45H28N4O/c1-4-13-29(14-5-1)34-20-12-22-40-42(34)37-26-24-33(28-41(37)50-40)49-38-21-11-10-19-35(38)36-25-23-32(27-39(36)49)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i10D,11D,19D,21D,23D,25D,27D
InChIKeyRJQHTWAYYJMZHZ-GPNRIMSUSA-N
MW647.79 g/mol
LogP11.54
Rot. Bonds5

About 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole

1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole (PubChem CID 177129611) has the molecular formula C45H28N4O and a molecular weight of 647.79 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole
PubChem CID177129611
Molecular FormulaC45H28N4O
Molecular Weight647.79 g/mol
Exact Mass647.27
IUPAC Name1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([2H])c1n2-c1ccc2c(c1)oc1cccc(-c3ccccc3)c12
InChIInChI=1S/C45H28N4O/c1-4-13-29(14-5-1)34-20-12-22-40-42(34)37-26-24-33(28-41(37)50-40)49-38-21-11-10-19-35(38)36-25-23-32(27-39(36)49)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i10D,11D,19D,21D,23D,25D,27D
InChIKeyRJQHTWAYYJMZHZ-GPNRIMSUSA-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 ≤ 500647.79
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[9-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-4-phenylcarbazole
CID 169059387
1,2,3,4,6,7,8,9,10,12-decadeuterio-11-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164933098
1,2,3,4,5,6,7,8,9,10-decadeuterio-11-(2,3,4,5,6-pentadeuteriophenyl)-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 172513397
1,2,3,4,5,6,7,8-octadeuterio-9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 169059329
1,3,4,7,8,9,10,12-octadeuterio-11-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-phenyl-[1]benzofuro[3,2-b]carbazole
CID 164933091
1,2,3,4,6,7,8,9,10,11-decadeuterio-12-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 164932946
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
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[9-(4-phenylphenyl)dibenzofuran-3-yl]carbazole
CID 170081092
1,2,3,4,7,8,9,10,12-nonadeuterio-11-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-b]carbazole
CID 164932709
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 168770082
1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519995
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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole?
The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole (CID 177129611) is 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole.
What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole?
The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c([2H])c1n2-c1ccc2c(c1)oc1cccc(-c3ccccc3)c12.
What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole?
The InChIKey is RJQHTWAYYJMZHZ-GPNRIMSUSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-13-29(14-5-1)34-20-12-22-40-42(34)37-26-24-33(28-41(37)50-40)49-38-21-11-10-19-35(38)36-25-23-32(27-39(36)49)45-47-43(30-15-6-2-7-16-30)46-44(48-45)31-17-8-3-9-18-31/h1-28H/i10D,11D,19D,21D,23D,25D,27D.
What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole?
1,2,3,4,5,6,8-heptadeuterio-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole has a molecular weight of 647.79 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-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(9-phenyldibenzofuran-3-yl)carbazole is sourced from PubChem (CID 177129611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).