9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole

C66H41N3OS — CID 88594568

IUPAC9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccc(Oc5ccc6c(c5)sc5ccccc56)cc4)ccc32)cc1
InChIInChI=1S/C66H41N3OS/c1-3-13-46(14-4-1)67-59-20-10-7-17-51(59)55-37-42(23-33-61(55)67)44-25-35-63-57(39-44)58-40-45(43-24-34-62-56(38-43)52-18-8-11-21-60(52)68(62)47-15-5-2-6-16-47)26-36-64(58)69(63)48-27-29-49(30-28-48)70-50-31-32-54-53-19-9-12-22-65(53)71-66(54)41-50/h1-41H
InChIKeyKYFGXXNRMBDOIJ-UHFFFAOYSA-N
MW924.14 g/mol
LogP18.47
Rot. Bonds7

About 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole

9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole (PubChem CID 88594568) has the molecular formula C66H41N3OS and a molecular weight of 924.14 g/mol. Its IUPAC name is 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
PubChem CID88594568
Molecular FormulaC66H41N3OS
Molecular Weight924.14 g/mol
Exact Mass923.30
IUPAC Name9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccc(Oc5ccc6c(c5)sc5ccccc56)cc4)ccc32)cc1
InChIInChI=1S/C66H41N3OS/c1-3-13-46(14-4-1)67-59-20-10-7-17-51(59)55-37-42(23-33-61(55)67)44-25-35-63-57(39-44)58-40-45(43-24-34-62-56(38-43)52-18-8-11-21-60(52)68(62)47-15-5-2-6-16-47)26-36-64(58)69(63)48-27-29-49(30-28-48)70-50-31-32-54-53-19-9-12-22-65(53)71-66(54)41-50/h1-41H
InChIKeyKYFGXXNRMBDOIJ-UHFFFAOYSA-N
XLogP18.47
TPSA24.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.14
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole (CID 88594568) is 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc4n5-c4ccc(Oc5ccc6c(c5)sc5ccccc56)cc4)ccc32)cc1.
What is the InChIKey of 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is KYFGXXNRMBDOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N3OS/c1-3-13-46(14-4-1)67-59-20-10-7-17-51(59)55-37-42(23-33-61(55)67)44-25-35-63-57(39-44)58-40-45(43-24-34-62-56(38-43)52-18-8-11-21-60(52)68(62)47-15-5-2-6-16-47)26-36-64(58)69(63)48-27-29-49(30-28-48)70-50-31-32-54-53-19-9-12-22-65(53)71-66(54)41-50/h1-41H.
What are the key properties of 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole?
9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 924.14 g/mol, XLogP of 18.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-dibenzothiophen-3-yloxyphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 88594568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).