10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine

C60H36N12OS — CID 129290710

IUPAC10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine
SMILESc1ccc(-c2nc(-c3cc(-c4nc(-c5ccccn5)nc(-c5ccccn5)n4)c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4c3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C60H36N12OS/c1-5-25-51-46(21-1)71(47-22-2-6-26-52(47)73-51)38-35-39-40(50(36-38)72-48-23-3-7-27-53(48)74-54-28-8-4-24-49(54)72)33-37(55-65-57(42-17-9-13-29-61-42)69-58(66-55)43-18-10-14-30-62-43)34-41(39)56-67-59(44-19-11-15-31-63-44)70-60(68-56)45-20-12-16-32-64-45/h1-36H
InChIKeyAPNMETCTFJPZMU-UHFFFAOYSA-N
MW973.10 g/mol
LogP14.30
Rot. Bonds8

About 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine

10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine (PubChem CID 129290710) has the molecular formula C60H36N12OS and a molecular weight of 973.10 g/mol. Its IUPAC name is 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine.

Molecular Properties

Compound Name10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine
PubChem CID129290710
Molecular FormulaC60H36N12OS
Molecular Weight973.10 g/mol
Exact Mass972.29
IUPAC Name10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine
SMILESc1ccc(-c2nc(-c3cc(-c4nc(-c5ccccn5)nc(-c5ccccn5)n4)c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4c3)nc(-c3ccccn3)n2)nc1
InChIInChI=1S/C60H36N12OS/c1-5-25-51-46(21-1)71(47-22-2-6-26-52(47)73-51)38-35-39-40(50(36-38)72-48-23-3-7-27-53(48)74-54-28-8-4-24-49(54)72)33-37(55-65-57(42-17-9-13-29-61-42)69-58(66-55)43-18-10-14-30-62-43)34-41(39)56-67-59(44-19-11-15-31-63-44)70-60(68-56)45-20-12-16-32-64-45/h1-36H
InChIKeyAPNMETCTFJPZMU-UHFFFAOYSA-N
XLogP14.30
TPSA144.61 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.10
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine?
The IUPAC name of 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine (CID 129290710) is 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine.
What is the SMILES notation for 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine?
The canonical SMILES for 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine is c1ccc(-c2nc(-c3cc(-c4nc(-c5ccccn5)nc(-c5ccccn5)n4)c4cc(N5c6ccccc6Oc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4c3)nc(-c3ccccn3)n2)nc1.
What is the InChIKey of 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine?
The InChIKey is APNMETCTFJPZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N12OS/c1-5-25-51-46(21-1)71(47-22-2-6-26-52(47)73-51)38-35-39-40(50(36-38)72-48-23-3-7-27-53(48)74-54-28-8-4-24-49(54)72)33-37(55-65-57(42-17-9-13-29-61-42)69-58(66-55)43-18-10-14-30-62-43)34-41(39)56-67-59(44-19-11-15-31-63-44)70-60(68-56)45-20-12-16-32-64-45/h1-36H.
What are the key properties of 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine?
10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine has a molecular weight of 973.10 g/mol, XLogP of 14.30, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6,8-bis(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-4-phenothiazin-10-ylnaphthalen-2-yl]phenoxazine is sourced from PubChem (CID 129290710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).