3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole

C60H36N2OS — CID 177077284

IUPAC3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(-c8cccc9oc%10ccccc%10c89)cc7)ccc65)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C60H36N2OS/c1-2-12-37(13-3-1)44-18-11-23-57-60(44)48-31-30-42(36-58(48)64-57)62-52-20-8-5-15-46(52)50-35-40(27-33-54(50)62)39-26-32-53-49(34-39)45-14-4-7-19-51(45)61(53)41-28-24-38(25-29-41)43-17-10-22-56-59(43)47-16-6-9-21-55(47)63-56/h1-36H/i1D,2D,3D,12D,13D
InChIKeyUGWNPNNTPHYYNW-AYAICNHJSA-N
MW838.06 g/mol
LogP17.15
Rot. Bonds5

About 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole

3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole (PubChem CID 177077284) has the molecular formula C60H36N2OS and a molecular weight of 838.06 g/mol. Its IUPAC name is 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole.

Molecular Properties

Compound Name3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
PubChem CID177077284
Molecular FormulaC60H36N2OS
Molecular Weight838.06 g/mol
Exact Mass837.29
IUPAC Name3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(-c8cccc9oc%10ccccc%10c89)cc7)ccc65)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C60H36N2OS/c1-2-12-37(13-3-1)44-18-11-23-57-60(44)48-31-30-42(36-58(48)64-57)62-52-20-8-5-15-46(52)50-35-40(27-33-54(50)62)39-26-32-53-49(34-39)45-14-4-7-19-51(45)61(53)41-28-24-38(25-29-41)43-17-10-22-56-59(43)47-16-6-9-21-55(47)63-56/h1-36H/i1D,2D,3D,12D,13D
InChIKeyUGWNPNNTPHYYNW-AYAICNHJSA-N
XLogP17.15
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.06
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 177077367
3-[9-(4-methylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole
CID 177077405
3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
CID 177077279
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole
CID 177077281
9-(9-dibenzofuran-3-yldibenzothiophen-3-yl)carbazole
CID 170688529
9-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 167329299
3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768583
2-fluoro-6-[7-fluoro-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 177077466
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole
CID 177077333
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
9-dibenzothiophen-3-yl-5-phenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170072881
3-dibenzofuran-3-yl-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzofuran-4-yl-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-1-yl-9-phenyl-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 163517609

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?
The IUPAC name of 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole (CID 177077284) is 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole.
What is the SMILES notation for 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?
The canonical SMILES for 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(-c8cccc9oc%10ccccc%10c89)cc7)ccc65)ccc4c23)c([2H])c1[2H].
What is the InChIKey of 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?
The InChIKey is UGWNPNNTPHYYNW-AYAICNHJSA-N. The full InChI is InChI=1S/C60H36N2OS/c1-2-12-37(13-3-1)44-18-11-23-57-60(44)48-31-30-42(36-58(48)64-57)62-52-20-8-5-15-46(52)50-35-40(27-33-54(50)62)39-26-32-53-49(34-39)45-14-4-7-19-51(45)61(53)41-28-24-38(25-29-41)43-17-10-22-56-59(43)47-16-6-9-21-55(47)63-56/h1-36H/i1D,2D,3D,12D,13D.
What are the key properties of 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole?
3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole has a molecular weight of 838.06 g/mol, XLogP of 17.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole is sourced from PubChem (CID 177077284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).