2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

C48H30F2N4OS — CID 172534260

IUPAC2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESFc1ccc(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc(-c4cccc5c4sc4ccccc45)c3)c3ccccc32)c(F)c1
InChIInChI=1S/C48H30F2N4OS/c49-31-19-22-42(40(50)26-31)53-29-52(43-15-4-5-16-44(43)53)32-24-30(35-12-9-13-39-38-11-2-6-17-46(38)56-48(35)39)25-34(27-32)55-33-20-21-37-36-10-1-3-14-41(36)54(45(37)28-33)47-18-7-8-23-51-47/h1-28H,29H2
InChIKeyVUGJDCSYXLWQNG-UHFFFAOYSA-N
MW748.86 g/mol
LogP13.53
Rot. Bonds6

About 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole

2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 172534260) has the molecular formula C48H30F2N4OS and a molecular weight of 748.86 g/mol. Its IUPAC name is 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
PubChem CID172534260
Molecular FormulaC48H30F2N4OS
Molecular Weight748.86 g/mol
Exact Mass748.21
IUPAC Name2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
SMILESFc1ccc(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc(-c4cccc5c4sc4ccccc45)c3)c3ccccc32)c(F)c1
InChIInChI=1S/C48H30F2N4OS/c49-31-19-22-42(40(50)26-31)53-29-52(43-15-4-5-16-44(43)53)32-24-30(35-12-9-13-39-38-11-2-6-17-46(38)56-48(35)39)25-34(27-32)55-33-20-21-37-36-10-1-3-14-41(36)54(45(37)28-33)47-18-7-8-23-51-47/h1-28H,29H2
InChIKeyVUGJDCSYXLWQNG-UHFFFAOYSA-N
XLogP13.53
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole (CID 172534260) is 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is Fc1ccc(N2CN(c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc(-c4cccc5c4sc4ccccc45)c3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is VUGJDCSYXLWQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30F2N4OS/c49-31-19-22-42(40(50)26-31)53-29-52(43-15-4-5-16-44(43)53)32-24-30(35-12-9-13-39-38-11-2-6-17-46(38)56-48(35)39)25-34(27-32)55-33-20-21-37-36-10-1-3-14-41(36)54(45(37)28-33)47-18-7-8-23-51-47/h1-28H,29H2.
What are the key properties of 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole?
2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 748.86 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dibenzothiophen-4-yl-5-[3-(2,4-difluorophenyl)-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 172534260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).