10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine

C64H40N10OS — CID 129291704

IUPAC10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4cc(-c5ccccn5)nc(-c5cccnc5)n4)c3)nc(-c3cccnc3)n2)nc1
InChIInChI=1S/C64H40N10OS/c1-5-23-59-55(19-1)73(56-20-2-6-24-60(56)75-59)47-34-44(35-48(36-47)74-57-21-3-7-25-61(57)76-62-26-8-4-22-58(62)74)43-31-45(51-37-53(49-17-9-11-29-67-49)71-63(69-51)41-15-13-27-65-39-41)33-46(32-43)52-38-54(50-18-10-12-30-68-50)72-64(70-52)42-16-14-28-66-40-42/h1-40H
InChIKeyKCXFKNKGVWYFBX-UHFFFAOYSA-N
MW997.16 g/mol
LogP16.03
Rot. Bonds9

About 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine

10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine (PubChem CID 129291704) has the molecular formula C64H40N10OS and a molecular weight of 997.16 g/mol. Its IUPAC name is 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
PubChem CID129291704
Molecular FormulaC64H40N10OS
Molecular Weight997.16 g/mol
Exact Mass996.31
IUPAC Name10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4cc(-c5ccccn5)nc(-c5cccnc5)n4)c3)nc(-c3cccnc3)n2)nc1
InChIInChI=1S/C64H40N10OS/c1-5-23-59-55(19-1)73(56-20-2-6-24-60(56)75-59)47-34-44(35-48(36-47)74-57-21-3-7-25-61(57)76-62-26-8-4-22-58(62)74)43-31-45(51-37-53(49-17-9-11-29-67-49)71-63(69-51)41-15-13-27-65-39-41)33-46(32-43)52-38-54(50-18-10-12-30-68-50)72-64(70-52)42-16-14-28-66-40-42/h1-40H
InChIKeyKCXFKNKGVWYFBX-UHFFFAOYSA-N
XLogP16.03
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.16
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The IUPAC name of 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine (CID 129291704) is 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine.
What is the SMILES notation for 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The canonical SMILES for 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine is c1ccc(-c2cc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4cc(-c5ccccn5)nc(-c5cccnc5)n4)c3)nc(-c3cccnc3)n2)nc1.
What is the InChIKey of 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The InChIKey is KCXFKNKGVWYFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N10OS/c1-5-23-59-55(19-1)73(56-20-2-6-24-60(56)75-59)47-34-44(35-48(36-47)74-57-21-3-7-25-61(57)76-62-26-8-4-22-58(62)74)43-31-45(51-37-53(49-17-9-11-29-67-49)71-63(69-51)41-15-13-27-65-39-41)33-46(32-43)52-38-54(50-18-10-12-30-68-50)72-64(70-52)42-16-14-28-66-40-42/h1-40H.
What are the key properties of 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine has a molecular weight of 997.16 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3,5-bis(6-pyridin-2-yl-2-pyridin-3-ylpyrimidin-4-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine is sourced from PubChem (CID 129291704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).