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

C45H30N4 — CID 170536800

IUPAC1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C45H30N4/c1-4-15-31(16-5-1)34-21-14-22-35(27-34)44-46-43(33-19-8-3-9-20-33)47-45(48-44)37-28-36(32-17-6-2-7-18-32)29-38(30-37)49-41-25-12-10-23-39(41)40-24-11-13-26-42(40)49/h1-30H/i10D,11D,12D,13D,23D,24D,25D,26D
InChIKeyOXNCMASHVRDREK-AECIJLHFSA-N
MW634.81 g/mol
LogP11.30
Rot. Bonds6

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

1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 170536800) 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-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
PubChem CID170536800
Molecular FormulaC45H30N4
Molecular Weight634.81 g/mol
Exact Mass634.30
IUPAC Name1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1
InChIInChI=1S/C45H30N4/c1-4-15-31(16-5-1)34-21-14-22-35(27-34)44-46-43(33-19-8-3-9-20-33)47-45(48-44)37-28-36(32-17-6-2-7-18-32)29-38(30-37)49-41-25-12-10-23-39(41)40-24-11-13-26-42(40)49/h1-30H/i10D,11D,12D,13D,23D,24D,25D,26D
InChIKeyOXNCMASHVRDREK-AECIJLHFSA-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-[3-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 170536743
1,2,3,4,5,6,7,8-octadeuterio-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 170536789
1,3,4,5,6,8-hexadeuterio-9-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 170536689
1,3,4,5,6,8-hexadeuterio-9-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-5-phenylphenyl]carbazole
CID 170536816
1,3,4,5,6,8-hexadeuterio-9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]carbazole
CID 170536687
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-phenyl-5-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267779
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]carbazole
CID 170536831
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267965
9-[3-[3-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 166046909
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
1,2,3,4,5,6,7,8-octadeuterio-9-[4-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-[3-phenyl-5-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 177267955
1,2,3,4,5,7,8-heptadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-6-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 172519979

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 170536800) is 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccccc4)c3)n2)c1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
The InChIKey is OXNCMASHVRDREK-AECIJLHFSA-N. The full InChI is InChI=1S/C45H30N4/c1-4-15-31(16-5-1)34-21-14-22-35(27-34)44-46-43(33-19-8-3-9-20-33)47-45(48-44)37-28-36(32-17-6-2-7-18-32)29-38(30-37)49-41-25-12-10-23-39(41)40-24-11-13-26-42(40)49/h1-30H/i10D,11D,12D,13D,23D,24D,25D,26D.
What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?
1,2,3,4,5,6,7,8-octadeuterio-9-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]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-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 170536800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).