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

C45H28N4O — CID 169059329

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)oc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc12
InChIInChI=1S/C45H28N4O/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)38-19-11-18-37-36-27-26-33(28-41(36)50-42(37)38)49-39-20-9-7-16-34(39)35-17-8-10-21-40(35)49/h1-28H/i7D,8D,9D,10D,16D,17D,20D,21D
InChIKeyFQKKHTWFJDEIRA-PDNPIENQSA-N
MW648.79 g/mol
LogP11.54
Rot. Bonds5

About 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

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 (PubChem CID 169059329) has the molecular formula C45H28N4O and a molecular weight of 648.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
PubChem CID169059329
Molecular FormulaC45H28N4O
Molecular Weight648.79 g/mol
Exact Mass648.28
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)oc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc12
InChIInChI=1S/C45H28N4O/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)38-19-11-18-37-36-27-26-33(28-41(36)50-42(37)38)49-39-20-9-7-16-34(39)35-17-8-10-21-40(35)49/h1-28H/i7D,8D,9D,10D,16D,17D,20D,21D
InChIKeyFQKKHTWFJDEIRA-PDNPIENQSA-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 ≤ 500648.79
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
1,2,3,4-tetradeuterio-9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113463
1,3,4,5,6,8-hexadeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazole
CID 169059479
1,3,4,5,6,8-hexadeuterio-9-[4-phenyl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]carbazole
CID 171414836
1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 176849595
1,2,3,4-tetradeuterio-9-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113541
9-[6-[4-dibenzofuran-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 160655229
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-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-(4-phenylphenyl)carbazole
CID 177275252
1,2,3,4,5,6,7-heptadeuterio-8-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519929
9-[7-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-1,3,4,5,6,8-hexadeuteriocarbazole
CID 169007877
2-dibenzofuran-4-yl-4-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770330

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)oc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc12.
What is the InChIKey of 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?
The InChIKey is FQKKHTWFJDEIRA-PDNPIENQSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-12-29(13-4-1)30-22-24-32(25-23-30)44-46-43(31-14-5-2-6-15-31)47-45(48-44)38-19-11-18-37-36-27-26-33(28-41(36)50-42(37)38)49-39-20-9-7-16-34(39)35-17-8-10-21-40(35)49/h1-28H/i7D,8D,9D,10D,16D,17D,20D,21D.
What are the key properties of 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?
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 has a molecular weight of 648.79 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 1,2,3,4,5,6,7,8-octadeuterio-9-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 169059329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).