3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole

C66H39N3S2 — CID 88594559

IUPAC3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)sc4ccccc45)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)sc4ccccc45)ccc32)cc1
InChIInChI=1S/C66H39N3S2/c1-2-12-44(13-3-1)67-61-32-24-42(40-22-30-59-53(34-40)47-14-4-8-18-57(47)68(59)45-26-28-51-49-16-6-10-20-63(49)70-65(51)38-45)36-55(61)56-37-43(25-33-62(56)67)41-23-31-60-54(35-41)48-15-5-9-19-58(48)69(60)46-27-29-52-50-17-7-11-21-64(50)71-66(52)39-46/h1-39H
InChIKeyWXSJKSFFPBINKP-UHFFFAOYSA-N
MW938.19 g/mol
LogP19.05
Rot. Bonds5

About 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole

3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole (PubChem CID 88594559) has the molecular formula C66H39N3S2 and a molecular weight of 938.19 g/mol. Its IUPAC name is 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole
PubChem CID88594559
Molecular FormulaC66H39N3S2
Molecular Weight938.19 g/mol
Exact Mass937.26
IUPAC Name3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole
SMILESc1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)sc4ccccc45)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)sc4ccccc45)ccc32)cc1
InChIInChI=1S/C66H39N3S2/c1-2-12-44(13-3-1)67-61-32-24-42(40-22-30-59-53(34-40)47-14-4-8-18-57(47)68(59)45-26-28-51-49-16-6-10-20-63(49)70-65(51)38-45)36-55(61)56-37-43(25-33-62(56)67)41-23-31-60-54(35-41)48-15-5-9-19-58(48)69(60)46-27-29-52-50-17-7-11-21-64(50)71-66(52)39-46/h1-39H
InChIKeyWXSJKSFFPBINKP-UHFFFAOYSA-N
XLogP19.05
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.19
LogP ≤ 519.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole?
The IUPAC name of 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole (CID 88594559) is 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole.
What is the SMILES notation for 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole?
The canonical SMILES for 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)sc4ccccc45)cc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(c4)sc4ccccc45)ccc32)cc1.
What is the InChIKey of 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole?
The InChIKey is WXSJKSFFPBINKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H39N3S2/c1-2-12-44(13-3-1)67-61-32-24-42(40-22-30-59-53(34-40)47-14-4-8-18-57(47)68(59)45-26-28-51-49-16-6-10-20-63(49)70-65(51)38-45)36-55(61)56-37-43(25-33-62(56)67)41-23-31-60-54(35-41)48-15-5-9-19-58(48)69(60)46-27-29-52-50-17-7-11-21-64(50)71-66(52)39-46/h1-39H.
What are the key properties of 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole?
3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole has a molecular weight of 938.19 g/mol, XLogP of 19.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(9-dibenzothiophen-3-ylcarbazol-3-yl)-9-phenylcarbazole is sourced from PubChem (CID 88594559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).