9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole

C72H40N2O2S2 — CID 90089762

IUPAC9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8sc9ccccc9c8c7)ccc5n6-c5ccc6oc7ccccc7c6c5)ccc43)cc12
InChIInChI=1S/C72H40N2O2S2/c1-5-13-65-49(9-1)57-39-47(23-29-67(57)75-65)73-61-25-17-41(33-53(61)55-35-43(19-27-63(55)73)45-21-31-71-59(37-45)51-11-3-7-15-69(51)77-71)42-18-26-62-54(34-42)56-36-44(46-22-32-72-60(38-46)52-12-4-8-16-70(52)78-72)20-28-64(56)74(62)48-24-30-68-58(40-48)50-10-2-6-14-66(50)76-68/h1-40H
InChIKeyVXZRFWXPTZDOMN-UHFFFAOYSA-N
MW1029.26 g/mol
LogP21.42
Rot. Bonds5

About 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole

9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole (PubChem CID 90089762) has the molecular formula C72H40N2O2S2 and a molecular weight of 1029.26 g/mol. Its IUPAC name is 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole
PubChem CID90089762
Molecular FormulaC72H40N2O2S2
Molecular Weight1029.26 g/mol
Exact Mass1028.25
IUPAC Name9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole
SMILESc1ccc2c(c1)oc1ccc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8sc9ccccc9c8c7)ccc5n6-c5ccc6oc7ccccc7c6c5)ccc43)cc12
InChIInChI=1S/C72H40N2O2S2/c1-5-13-65-49(9-1)57-39-47(23-29-67(57)75-65)73-61-25-17-41(33-53(61)55-35-43(19-27-63(55)73)45-21-31-71-59(37-45)51-11-3-7-15-69(51)77-71)42-18-26-62-54(34-42)56-36-44(46-22-32-72-60(38-46)52-12-4-8-16-70(52)78-72)20-28-64(56)74(62)48-24-30-68-58(40-48)50-10-2-6-14-66(50)76-68/h1-40H
InChIKeyVXZRFWXPTZDOMN-UHFFFAOYSA-N
XLogP21.42
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.26
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole (CID 90089762) is 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole is c1ccc2c(c1)oc1ccc(-n3c4ccc(-c5ccc6sc7ccccc7c6c5)cc4c4cc(-c5ccc6c(c5)c5cc(-c7ccc8sc9ccccc9c8c7)ccc5n6-c5ccc6oc7ccccc7c6c5)ccc43)cc12.
What is the InChIKey of 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole?
The InChIKey is VXZRFWXPTZDOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N2O2S2/c1-5-13-65-49(9-1)57-39-47(23-29-67(57)75-65)73-61-25-17-41(33-53(61)55-35-43(19-27-63(55)73)45-21-31-71-59(37-45)51-11-3-7-15-69(51)77-71)42-18-26-62-54(34-42)56-36-44(46-22-32-72-60(38-46)52-12-4-8-16-70(52)78-72)20-28-64(56)74(62)48-24-30-68-58(40-48)50-10-2-6-14-66(50)76-68/h1-40H.
What are the key properties of 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole?
9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole has a molecular weight of 1029.26 g/mol, XLogP of 21.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzofuran-2-yl-3-(9-dibenzofuran-2-yl-6-dibenzothiophen-2-ylcarbazol-3-yl)-6-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 90089762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).