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

C54H34N2S — CID 177077367

IUPAC3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(-c8ccccc8)cc7)ccc65)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C54H34N2S/c1-3-12-35(13-4-1)36-22-26-40(27-23-36)55-48-19-9-7-16-43(48)46-32-38(24-30-50(46)55)39-25-31-51-47(33-39)44-17-8-10-20-49(44)56(51)41-28-29-45-53(34-41)57-52-21-11-18-42(54(45)52)37-14-5-2-6-15-37/h1-34H/i2D,5D,6D,14D,15D
InChIKeyRBYJHFNVGQZLCI-HZYQAWBHSA-N
MW747.98 g/mol
LogP15.25
Rot. Bonds5

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

3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole (PubChem CID 177077367) has the molecular formula C54H34N2S and a molecular weight of 747.98 g/mol. Its IUPAC name is 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

Compound Name3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
PubChem CID177077367
Molecular FormulaC54H34N2S
Molecular Weight747.98 g/mol
Exact Mass747.28
IUPAC Name3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(-c8ccccc8)cc7)ccc65)ccc4c23)c([2H])c1[2H]
InChIInChI=1S/C54H34N2S/c1-3-12-35(13-4-1)36-22-26-40(27-23-36)55-48-19-9-7-16-43(48)46-32-38(24-30-50(46)55)39-25-31-51-47(33-39)44-17-8-10-20-49(44)56(51)41-28-29-45-53(34-41)57-52-21-11-18-42(54(45)52)37-14-5-2-6-15-37/h1-34H/i2D,5D,6D,14D,15D
InChIKeyRBYJHFNVGQZLCI-HZYQAWBHSA-N
XLogP15.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
CID 177077284
3-[9-(3-isocyanophenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
CID 177077279
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-(9-dibenzothiophen-3-ylcarbazol-3-yl)-6-phenyl-9-(4-phenylphenyl)carbazole
CID 170072646
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251
3-phenyl-9-(7-phenyldibenzothiophen-3-yl)carbazole
CID 170279316
3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole
CID 177077281
9-(4-dibenzothiophen-1-ylphenyl)-14-(3-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961071
9-dibenzothiophen-3-yl-3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265425
3-dibenzothiophen-1-yl-6-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118449069
9-dibenzothiophen-2-yl-5-phenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170072885

Frequently Asked Questions

What is the IUPAC name of 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The IUPAC name of 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole (CID 177077367) is 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole.
What is the SMILES notation for 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The canonical SMILES for 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3sc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(-c8ccccc8)cc7)ccc65)ccc4c23)c([2H])c1[2H].
What is the InChIKey of 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
The InChIKey is RBYJHFNVGQZLCI-HZYQAWBHSA-N. The full InChI is InChI=1S/C54H34N2S/c1-3-12-35(13-4-1)36-22-26-40(27-23-36)55-48-19-9-7-16-43(48)46-32-38(24-30-50(46)55)39-25-31-51-47(33-39)44-17-8-10-20-49(44)56(51)41-28-29-45-53(34-41)57-52-21-11-18-42(54(45)52)37-14-5-2-6-15-37/h1-34H/i2D,5D,6D,14D,15D.
What are the key properties of 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole?
3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole has a molecular weight of 747.98 g/mol, XLogP of 15.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 177077367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).