1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole

C45H30N4 — CID 176849729

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccccc2-c2ccccc2)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C45H30N4/c1-4-17-31(18-5-1)34-23-10-11-24-35(34)38-27-16-30-41(49-39-28-14-12-25-36(39)37-26-13-15-29-40(37)49)42(38)45-47-43(32-19-6-2-7-20-32)46-44(48-45)33-21-8-3-9-22-33/h1-30H/i12D,13D,14D,15D,25D,26D,28D,29D
InChIKeyCYKMIZSYYSANFD-LCZCEWNHSA-N
MW634.81 g/mol
LogP11.30
Rot. Bonds6

About 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole (PubChem CID 176849729) has the molecular formula C45H30N4 and a molecular weight of 634.81 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole
PubChem CID176849729
Molecular FormulaC45H30N4
Molecular Weight634.81 g/mol
Exact Mass634.30
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccccc2-c2ccccc2)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C45H30N4/c1-4-17-31(18-5-1)34-23-10-11-24-35(34)38-27-16-30-41(49-39-28-14-12-25-36(39)37-26-13-15-29-40(37)49)42(38)45-47-43(32-19-6-2-7-20-32)46-44(48-45)33-21-8-3-9-22-33/h1-30H/i12D,13D,14D,15D,25D,26D,28D,29D
InChIKeyCYKMIZSYYSANFD-LCZCEWNHSA-N
XLogP11.30
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
CID 176849547
1,2,3,4-tetradeuterio-8-(4-phenylphenyl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 177275450
1,2,3,4,5,6,7,8-octadeuterio-9-[5-phenyl-2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170659024
1,2,3,4-tetradeuterio-8-(2-phenylphenyl)-9-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 177275570
1,2,3,4-tetradeuterio-8-[4-(4-phenylphenyl)phenyl]-9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177275219
1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-3-triphenylen-2-ylphenyl]carbazole
CID 176849683
9-[4-[2-carbazol-9-yl-6-(4-carbazol-9-ylphenyl)phenyl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578279
1,2,3,4,5,6,7,8-octadeuterio-9-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 169059264
9-[4-(2-carbazol-9-yltetraphenylen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 176765538
1,2,3,4,5,6,7,8-octadeuterio-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphthalen-1-ylphenyl]carbazole
CID 170658880
1,2,3,4-tetradeuterio-9-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-8-(4-phenylphenyl)carbazole
CID 177275412
1,2,3,4-tetradeuterio-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-(2-phenylphenyl)carbazole
CID 177275579

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole (CID 176849729) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cccc(-c2ccccc2-c2ccccc2)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole?
The InChIKey is CYKMIZSYYSANFD-LCZCEWNHSA-N. The full InChI is InChI=1S/C45H30N4/c1-4-17-31(18-5-1)34-23-10-11-24-35(34)38-27-16-30-41(49-39-28-14-12-25-36(39)37-26-13-15-29-40(37)49)42(38)45-47-43(32-19-6-2-7-20-32)46-44(48-45)33-21-8-3-9-22-33/h1-30H/i12D,13D,14D,15D,25D,26D,28D,29D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole?
1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole has a molecular weight of 634.81 g/mol, XLogP of 11.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)phenyl]carbazole is sourced from PubChem (CID 176849729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).