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

C62H38N12OS — CID 129291701

IUPAC10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3cccnc3)nc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5cccnc5)nc(-c5ccccn5)n4)c3)n2)nc1
InChIInChI=1S/C62H38N12OS/c1-5-23-53-49(19-1)73(50-20-2-6-24-54(50)75-53)45-34-42(35-46(36-45)74-51-21-3-7-25-55(51)76-56-26-8-4-22-52(56)74)41-31-43(59-67-57(39-15-13-27-63-37-39)69-61(71-59)47-17-9-11-29-65-47)33-44(32-41)60-68-58(40-16-14-28-64-38-40)70-62(72-60)48-18-10-12-30-66-48/h1-38H
InChIKeyVHSHPVJCOVYJRO-UHFFFAOYSA-N
MW999.14 g/mol
LogP14.82
Rot. Bonds9

About 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-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]phenoxazine (PubChem CID 129291701) has the molecular formula C62H38N12OS and a molecular weight of 999.14 g/mol. Its IUPAC name is 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
PubChem CID129291701
Molecular FormulaC62H38N12OS
Molecular Weight999.14 g/mol
Exact Mass998.30
IUPAC Name10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine
SMILESc1ccc(-c2nc(-c3cccnc3)nc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5cccnc5)nc(-c5ccccn5)n4)c3)n2)nc1
InChIInChI=1S/C62H38N12OS/c1-5-23-53-49(19-1)73(50-20-2-6-24-54(50)75-53)45-34-42(35-46(36-45)74-51-21-3-7-25-55(51)76-56-26-8-4-22-52(56)74)41-31-43(59-67-57(39-15-13-27-63-37-39)69-61(71-59)47-17-9-11-29-65-47)33-44(32-41)60-68-58(40-16-14-28-64-38-40)70-62(72-60)48-18-10-12-30-66-48/h1-38H
InChIKeyVHSHPVJCOVYJRO-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

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

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The IUPAC name of 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine (CID 129291701) is 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-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-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The canonical SMILES for 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine is c1ccc(-c2nc(-c3cccnc3)nc(-c3cc(-c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5cccnc5)nc(-c5ccccn5)n4)c3)n2)nc1.
What is the InChIKey of 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine?
The InChIKey is VHSHPVJCOVYJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N12OS/c1-5-23-53-49(19-1)73(50-20-2-6-24-54(50)75-53)45-34-42(35-46(36-45)74-51-21-3-7-25-55(51)76-56-26-8-4-22-52(56)74)41-31-43(59-67-57(39-15-13-27-63-37-39)69-61(71-59)47-17-9-11-29-65-47)33-44(32-41)60-68-58(40-16-14-28-64-38-40)70-62(72-60)48-18-10-12-30-66-48/h1-38H.
What are the key properties of 10-[3-[3,5-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-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]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-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenoxazine is sourced from PubChem (CID 129291701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).