10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine

C55H32N6OS2 — CID 137434111

IUPAC10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc3cccnc3n2-c2cccc3sc4ccccc4c23)nc(-c2cc3cccnc3n2-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C55H32N6OS2/c1-7-23-48-36(15-1)52-42(19-9-25-50(52)63-48)60-44(29-33-13-11-27-56-54(33)60)38-31-35(59-40-17-3-5-21-46(40)62-47-22-6-4-18-41(47)59)32-39(58-38)45-30-34-14-12-28-57-55(34)61(45)43-20-10-26-51-53(43)37-16-2-8-24-49(37)64-51/h1-32H
InChIKeyISXFQKNXEQXOCV-UHFFFAOYSA-N
MW857.04 g/mol
LogP15.40
Rot. Bonds5

About 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine

10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine (PubChem CID 137434111) has the molecular formula C55H32N6OS2 and a molecular weight of 857.04 g/mol. Its IUPAC name is 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine.

Molecular Properties

Compound Name10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine
PubChem CID137434111
Molecular FormulaC55H32N6OS2
Molecular Weight857.04 g/mol
Exact Mass856.21
IUPAC Name10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine
SMILESc1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc3cccnc3n2-c2cccc3sc4ccccc4c23)nc(-c2cc3cccnc3n2-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C55H32N6OS2/c1-7-23-48-36(15-1)52-42(19-9-25-50(52)63-48)60-44(29-33-13-11-27-56-54(33)60)38-31-35(59-40-17-3-5-21-46(40)62-47-22-6-4-18-41(47)59)32-39(58-38)45-30-34-14-12-28-57-55(34)61(45)43-20-10-26-51-53(43)37-16-2-8-24-49(37)64-51/h1-32H
InChIKeyISXFQKNXEQXOCV-UHFFFAOYSA-N
XLogP15.40
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.04
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine?
The IUPAC name of 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine (CID 137434111) is 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine.
What is the SMILES notation for 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine?
The canonical SMILES for 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc3cccnc3n2-c2cccc3sc4ccccc4c23)nc(-c2cc3cccnc3n2-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine?
The InChIKey is ISXFQKNXEQXOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6OS2/c1-7-23-48-36(15-1)52-42(19-9-25-50(52)63-48)60-44(29-33-13-11-27-56-54(33)60)38-31-35(59-40-17-3-5-21-46(40)62-47-22-6-4-18-41(47)59)32-39(58-38)45-30-34-14-12-28-57-55(34)61(45)43-20-10-26-51-53(43)37-16-2-8-24-49(37)64-51/h1-32H.
What are the key properties of 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine?
10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine has a molecular weight of 857.04 g/mol, XLogP of 15.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,6-bis(1-dibenzothiophen-1-ylpyrrolo[2,3-b]pyridin-2-yl)-4-pyridinyl]phenoxazine is sourced from PubChem (CID 137434111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).