9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole

C59H36N4S — CID 171578295

IUPAC9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C59H36N4S/c1-8-27-48-38(17-1)39-18-2-9-28-49(39)61(48)54-33-16-24-45(47-26-15-25-46-44-23-7-14-34-55(44)64-59(46)47)58(54)37-35-56(62-50-29-10-3-19-40(50)41-20-4-11-30-51(41)62)60-57(36-37)63-52-31-12-5-21-42(52)43-22-6-13-32-53(43)63/h1-36H/i3D,10D,19D,29D
InChIKeyGWEVWIZHNUEUBE-LWBZWVLUSA-N
MW837.06 g/mol
LogP16.07
Rot. Bonds5

About 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole

9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole (PubChem CID 171578295) has the molecular formula C59H36N4S and a molecular weight of 837.06 g/mol. Its IUPAC name is 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole.

Molecular Properties

Compound Name9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole
PubChem CID171578295
Molecular FormulaC59H36N4S
Molecular Weight837.06 g/mol
Exact Mass836.29
IUPAC Name9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C59H36N4S/c1-8-27-48-38(17-1)39-18-2-9-28-49(39)61(48)54-33-16-24-45(47-26-15-25-46-44-23-7-14-34-55(44)64-59(46)47)58(54)37-35-56(62-50-29-10-3-19-40(50)41-20-4-11-30-51(41)62)60-57(36-37)63-52-31-12-5-21-42(52)43-22-6-13-32-53(43)63/h1-36H/i3D,10D,19D,29D
InChIKeyGWEVWIZHNUEUBE-LWBZWVLUSA-N
XLogP16.07
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3,4-tetradeuterio-9-[4-[2,6-di(carbazol-9-yl)-3,4,5-trideuteriophenyl]-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-2-pyridinyl]carbazole
CID 171578311
1,2,3,4,5,6,7,8-octadeuterio-9-[5-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]carbazole
CID 172500053
9-[2-carbazol-9-yl-6-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)pyrimidin-4-yl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578238
9-[2-[4-(4-carbazol-9-ylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130636
1,2,3,4,5,6,7,8-octadeuterio-9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167345661
9-[4-carbazol-9-yl-6-[2-carbazol-9-yl-6-(4-carbazol-9-ylphenyl)phenyl]-2-pyridinyl]-1,2,3,4,5,6,7,8-octadeuteriocarbazole
CID 171578216
9-[2-[4-(4-carbazol-9-ylcarbazol-9-yl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2,3,4,5,6,8-heptadeuteriocarbazole
CID 177130502
9-[8-[4-dibenzothiophen-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 162055550
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130330
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130291
9-[4-(2-carbazol-9-yl-6-dibenzothiophen-1-ylphenyl)-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]-1,2,3,4-tetradeuteriocarbazole
CID 171578172
2-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole;2-dibenzothiophen-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)phenyl]carbazole
CID 164977559

Frequently Asked Questions

What is the IUPAC name of 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole?
The IUPAC name of 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole (CID 171578295) is 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole.
What is the SMILES notation for 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole?
The canonical SMILES for 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-c2c(-c3cccc4c3sc3ccccc34)cccc2-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)n1.
What is the InChIKey of 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole?
The InChIKey is GWEVWIZHNUEUBE-LWBZWVLUSA-N. The full InChI is InChI=1S/C59H36N4S/c1-8-27-48-38(17-1)39-18-2-9-28-49(39)61(48)54-33-16-24-45(47-26-15-25-46-44-23-7-14-34-55(44)64-59(46)47)58(54)37-35-56(62-50-29-10-3-19-40(50)41-20-4-11-30-51(41)62)60-57(36-37)63-52-31-12-5-21-42(52)43-22-6-13-32-53(43)63/h1-36H/i3D,10D,19D,29D.
What are the key properties of 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole?
9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole has a molecular weight of 837.06 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-carbazol-9-yl-4-(2-carbazol-9-yl-6-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole is sourced from PubChem (CID 171578295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).