10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine

C66H41N13S — CID 23391256

IUPAC10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine
SMILESc1ccc(N2c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3Sc3c(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)cc32)cc1
InChIInChI=1S/C66H41N13S/c1-6-20-44(21-7-1)75-55-40-42(59-71-51-30-16-34-67-63(51)76(59)45-22-8-2-9-23-45)38-49(61-73-53-32-18-36-69-65(53)78(61)47-26-12-4-13-27-47)57(55)80-58-50(62-74-54-33-19-37-70-66(54)79(62)48-28-14-5-15-29-48)39-43(41-56(58)75)60-72-52-31-17-35-68-64(52)77(60)46-24-10-3-11-25-46/h1-41H
InChIKeyAEHDKOMSPCLTET-UHFFFAOYSA-N
MW1048.21 g/mol
LogP15.22
Rot. Bonds9

About 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine

10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine (PubChem CID 23391256) has the molecular formula C66H41N13S and a molecular weight of 1048.21 g/mol. Its IUPAC name is 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine.

Molecular Properties

Compound Name10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine
PubChem CID23391256
Molecular FormulaC66H41N13S
Molecular Weight1048.21 g/mol
Exact Mass1047.33
IUPAC Name10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine
SMILESc1ccc(N2c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3Sc3c(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)cc32)cc1
InChIInChI=1S/C66H41N13S/c1-6-20-44(21-7-1)75-55-40-42(59-71-51-30-16-34-67-63(51)76(59)45-22-8-2-9-23-45)38-49(61-73-53-32-18-36-69-65(53)78(61)47-26-12-4-13-27-47)57(55)80-58-50(62-74-54-33-19-37-70-66(54)79(62)48-28-14-5-15-29-48)39-43(41-56(58)75)60-72-52-31-17-35-68-64(52)77(60)46-24-10-3-11-25-46/h1-41H
InChIKeyAEHDKOMSPCLTET-UHFFFAOYSA-N
XLogP15.22
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.21
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?
The IUPAC name of 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine (CID 23391256) is 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine.
What is the SMILES notation for 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?
The canonical SMILES for 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine is c1ccc(N2c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3Sc3c(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)cc32)cc1.
What is the InChIKey of 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?
The InChIKey is AEHDKOMSPCLTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N13S/c1-6-20-44(21-7-1)75-55-40-42(59-71-51-30-16-34-67-63(51)76(59)45-22-8-2-9-23-45)38-49(61-73-53-32-18-36-69-65(53)78(61)47-26-12-4-13-27-47)57(55)80-58-50(62-74-54-33-19-37-70-66(54)79(62)48-28-14-5-15-29-48)39-43(41-56(58)75)60-72-52-31-17-35-68-64(52)77(60)46-24-10-3-11-25-46/h1-41H.
What are the key properties of 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine?
10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine has a molecular weight of 1048.21 g/mol, XLogP of 15.22, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-2,4,6,8-tetrakis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenothiazine is sourced from PubChem (CID 23391256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).