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

C68H44N6OS — CID 129291660

IUPAC10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(N5c6ccccc6Sc6ccccc65)c4)cc(N4c5ccccc5Oc5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C68H44N6OS/c1-5-21-45(22-6-1)55-43-56(46-23-7-2-8-24-46)71-68(70-55)52-38-50(40-54(42-52)74-61-31-15-19-35-65(61)76-66-36-20-16-32-62(66)74)49-37-51(41-53(39-49)73-59-29-13-17-33-63(59)75-64-34-18-14-30-60(64)73)58-44-57(47-25-9-3-10-26-47)69-67(72-58)48-27-11-4-12-28-48/h1-44H
InChIKeyQVDSCOQYAZYTLJ-UHFFFAOYSA-N
MW993.21 g/mol
LogP18.45
Rot. Bonds9

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

10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine (PubChem CID 129291660) has the molecular formula C68H44N6OS and a molecular weight of 993.21 g/mol. Its IUPAC name is 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
PubChem CID129291660
Molecular FormulaC68H44N6OS
Molecular Weight993.21 g/mol
Exact Mass992.33
IUPAC Name10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(N5c6ccccc6Sc6ccccc65)c4)cc(N4c5ccccc5Oc5ccccc54)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C68H44N6OS/c1-5-21-45(22-6-1)55-43-56(46-23-7-2-8-24-46)71-68(70-55)52-38-50(40-54(42-52)74-61-31-15-19-35-65(61)76-66-36-20-16-32-62(66)74)49-37-51(41-53(39-49)73-59-29-13-17-33-63(59)75-64-34-18-14-30-60(64)73)58-44-57(47-25-9-3-10-26-47)69-67(72-58)48-27-11-4-12-28-48/h1-44H
InChIKeyQVDSCOQYAZYTLJ-UHFFFAOYSA-N
XLogP18.45
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.21
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 159416067
10-[3-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
CID 129291663
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenothiazin-10-ylphenyl]phenoxazine
CID 118528544
10-[3-phenothiazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine
CID 118528548
10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
CID 129302267
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenoxazin-10-ylphenyl]phenyl]phenoxazine
CID 129291614
10-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine;10-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenoxazine
CID 159209827
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenothiazin-10-ylphenoxazine
CID 118528373
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[4-[4-(4-phenothiazin-10-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine;10-[3-phenothiazin-10-yl-5-(6-phenyl-2-pyridinyl)phenyl]phenothiazine
CID 158999619
10-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenoxazine;10-[3-phenoxazin-10-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenoxazine;10-[4-(6-phenyl-2-pyridinyl)phenyl]phenoxazine
CID 159777799
10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine;10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-5-phenoxazin-10-ylphenyl]phenoxazine;10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
CID 158333757
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(10-phenylphenothiazin-3-yl)phenoxazine
CID 118528360

Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine (CID 129291660) is 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine is c1ccc(-c2cc(-c3cc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc(N5c6ccccc6Sc6ccccc65)c4)cc(N4c5ccccc5Oc5ccccc54)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The InChIKey is QVDSCOQYAZYTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N6OS/c1-5-21-45(22-6-1)55-43-56(46-23-7-2-8-24-46)71-68(70-55)52-38-50(40-54(42-52)74-61-31-15-19-35-65(61)76-66-36-20-16-32-62(66)74)49-37-51(41-53(39-49)73-59-29-13-17-33-63(59)75-64-34-18-14-30-60(64)73)58-44-57(47-25-9-3-10-26-47)69-67(72-58)48-27-11-4-12-28-48/h1-44H.
What are the key properties of 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine has a molecular weight of 993.21 g/mol, XLogP of 18.45, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2,6-diphenylpyrimidin-4-yl)-5-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine is sourced from PubChem (CID 129291660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).