10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine

C62H38N12OS — CID 129291700

IUPAC10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5ccccn5)nc(-c5ccccn5)n4)c3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C62H38N12OS/c1-5-25-53-49(21-1)73(50-22-2-6-26-54(50)75-53)43-36-40(37-44(38-43)74-51-23-3-7-27-55(51)76-56-28-8-4-24-52(56)74)39-33-41(57-67-59(45-17-9-13-29-63-45)71-60(68-57)46-18-10-14-30-64-46)35-42(34-39)58-69-61(47-19-11-15-31-65-47)72-62(70-58)48-20-12-16-32-66-48/h1-38H
InChIKeyRNXPETQIZMSSJQ-UHFFFAOYSA-N
MW999.14 g/mol
LogP14.82
Rot. Bonds9

About 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine

10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine (PubChem CID 129291700) has the molecular formula C62H38N12OS and a molecular weight of 999.14 g/mol. Its IUPAC name is 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
PubChem CID129291700
Molecular FormulaC62H38N12OS
Molecular Weight999.14 g/mol
Exact Mass998.30
IUPAC Name10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5ccccn5)nc(-c5ccccn5)n4)c3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C62H38N12OS/c1-5-25-53-49(21-1)73(50-22-2-6-26-54(50)75-53)43-36-40(37-44(38-43)74-51-23-3-7-27-55(51)76-56-28-8-4-24-52(56)74)39-33-41(57-67-59(45-17-9-13-29-63-45)71-60(68-57)46-18-10-14-30-64-46)35-42(34-39)58-69-61(47-19-11-15-31-65-47)72-62(70-58)48-20-12-16-32-66-48/h1-38H
InChIKeyRNXPETQIZMSSJQ-UHFFFAOYSA-N
XLogP14.82
TPSA144.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.14
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The IUPAC name of 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine (CID 129291700) is 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine.
What is the SMILES notation for 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The canonical SMILES for 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine is c1ccc(-c2nc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5ccccn5)nc(-c5ccccn5)n4)c3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The InChIKey is RNXPETQIZMSSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N12OS/c1-5-25-53-49(21-1)73(50-22-2-6-26-54(50)75-53)43-36-40(37-44(38-43)74-51-23-3-7-27-55(51)76-56-28-8-4-24-52(56)74)39-33-41(57-67-59(45-17-9-13-29-63-45)71-60(68-57)46-18-10-14-30-64-46)35-42(34-39)58-69-61(47-19-11-15-31-65-47)72-62(70-58)48-20-12-16-32-66-48/h1-38H.
What are the key properties of 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine has a molecular weight of 999.14 g/mol, XLogP of 14.82, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3,5-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine is sourced from PubChem (CID 129291700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).