1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole

C45H28N4O — CID 172519962

IUPAC1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)c1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H28N4O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)49-39-23-9-7-19-34(39)37-21-12-22-38(42(37)49)45-47-43(30-15-5-2-6-16-30)46-44(48-45)32-25-26-36-35-20-8-10-24-40(35)50-41(36)28-32/h1-28H/i7D,9D,12D,19D,21D,22D,23D
InChIKeySCQYRDWNGMWTPT-CEUZXZMCSA-N
MW647.79 g/mol
LogP11.54
Rot. Bonds5

About 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole

1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole (PubChem CID 172519962) has the molecular formula C45H28N4O and a molecular weight of 647.79 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole
PubChem CID172519962
Molecular FormulaC45H28N4O
Molecular Weight647.79 g/mol
Exact Mass647.27
IUPAC Name1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)c1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C45H28N4O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)49-39-23-9-7-19-34(39)37-21-12-22-38(42(37)49)45-47-43(30-15-5-2-6-16-30)46-44(48-45)32-25-26-36-35-20-8-10-24-40(35)50-41(36)28-32/h1-28H/i7D,9D,12D,19D,21D,22D,23D
InChIKeySCQYRDWNGMWTPT-CEUZXZMCSA-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

1,2,3,4,5,6,7-heptadeuterio-8-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 172520064
1,2,3,4-tetradeuterio-9-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenylphenyl)carbazole
CID 177275319
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-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172519799
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
1,2,3,4,5,6,7-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
1,2,3,4-tetradeuterio-9-[3-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-5-(2-phenylphenyl)carbazole
CID 177275454
1,2,3,4-tetradeuterio-9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenylphenyl)carbazole
CID 177275264
1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-8-(3,5-diphenylphenyl)carbazole
CID 177275444
1,2,3,4-tetradeuterio-9-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 177113231
1,3,4,5,6,8-hexadeuterio-9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 177098178
1,2,3,4-tetradeuterio-8-(3,5-diphenylphenyl)-9-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 177275370

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole?
The IUPAC name of 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole (CID 172519962) is 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole.
What is the SMILES notation for 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole?
The canonical SMILES for 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4ccccc45)n3)c1n2-c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole?
The InChIKey is SCQYRDWNGMWTPT-CEUZXZMCSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)49-39-23-9-7-19-34(39)37-21-12-22-38(42(37)49)45-47-43(30-15-5-2-6-16-30)46-44(48-45)32-25-26-36-35-20-8-10-24-40(35)50-41(36)28-32/h1-28H/i7D,9D,12D,19D,21D,22D,23D.
What are the key properties of 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole?
1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)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 1,2,3,4,5,6,7-heptadeuterio-8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 172519962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).