10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine

C60H36N12OS — CID 129290720

IUPAC10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
SMILESc1ccc(-c2nc(-c3cccnc3)nc(-c3cc(-c4nc(-c5cccnc5)nc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1
InChIInChI=1S/C60H36N12OS/c1-5-23-51-46(19-1)72(47-20-2-6-24-52(47)73-51)50-34-40(71-48-21-3-7-25-53(48)74-54-26-8-4-22-49(54)71)33-41-42(50)31-39(57-65-55(37-15-13-27-61-35-37)67-59(69-57)44-17-9-11-29-63-44)32-43(41)58-66-56(38-16-14-28-62-36-38)68-60(70-58)45-18-10-12-30-64-45/h1-36H
InChIKeyAQEKYZVOJVVRDK-UHFFFAOYSA-N
MW973.10 g/mol
LogP14.30
Rot. Bonds8

About 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine

10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine (PubChem CID 129290720) has the molecular formula C60H36N12OS and a molecular weight of 973.10 g/mol. Its IUPAC name is 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine.

Molecular Properties

Compound Name10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
PubChem CID129290720
Molecular FormulaC60H36N12OS
Molecular Weight973.10 g/mol
Exact Mass972.29
IUPAC Name10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine
SMILESc1ccc(-c2nc(-c3cccnc3)nc(-c3cc(-c4nc(-c5cccnc5)nc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1
InChIInChI=1S/C60H36N12OS/c1-5-23-51-46(19-1)72(47-20-2-6-24-52(47)73-51)50-34-40(71-48-21-3-7-25-53(48)74-54-26-8-4-22-49(54)71)33-41-42(50)31-39(57-65-55(37-15-13-27-61-35-37)67-59(69-57)44-17-9-11-29-63-44)32-43(41)58-66-56(38-16-14-28-62-36-38)68-60(70-58)45-18-10-12-30-64-45/h1-36H
InChIKeyAQEKYZVOJVVRDK-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

Analyze 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine?
The IUPAC name of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine (CID 129290720) is 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine.
What is the SMILES notation for 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine?
The canonical SMILES for 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine is c1ccc(-c2nc(-c3cccnc3)nc(-c3cc(-c4nc(-c5cccnc5)nc(-c5ccccn5)n4)c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Oc6ccccc65)c4c3)n2)nc1.
What is the InChIKey of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine?
The InChIKey is AQEKYZVOJVVRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N12OS/c1-5-23-51-46(19-1)72(47-20-2-6-24-52(47)73-51)50-34-40(71-48-21-3-7-25-53(48)74-54-26-8-4-22-49(54)71)33-41-42(50)31-39(57-65-55(37-15-13-27-61-35-37)67-59(69-57)44-17-9-11-29-63-44)32-43(41)58-66-56(38-16-14-28-62-36-38)68-60(70-58)45-18-10-12-30-64-45/h1-36H.
What are the key properties of 10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine?
10-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-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-[3-phenothiazin-10-yl-5,7-bis(4-pyridin-2-yl-6-pyridin-3-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenoxazine is sourced from PubChem (CID 129290720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).