10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine

C46H30N4S2 — CID 122433873

IUPAC10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2cnccc2-c2ccncc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C46H30N4S2/c1-5-13-43-39(9-1)49(40-10-2-6-14-44(40)51-43)33-21-17-31(18-22-33)37-29-47-27-25-35(37)36-26-28-48-30-38(36)32-19-23-34(24-20-32)50-41-11-3-7-15-45(41)52-46-16-8-4-12-42(46)50/h1-30H
InChIKeyMMFNQBPOELMZDL-UHFFFAOYSA-N
MW702.91 g/mol
LogP13.35
Rot. Bonds5

About 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine

10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine (PubChem CID 122433873) has the molecular formula C46H30N4S2 and a molecular weight of 702.91 g/mol. Its IUPAC name is 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine.

Molecular Properties

Compound Name10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
PubChem CID122433873
Molecular FormulaC46H30N4S2
Molecular Weight702.91 g/mol
Exact Mass702.19
IUPAC Name10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
SMILESc1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2cnccc2-c2ccncc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1
InChIInChI=1S/C46H30N4S2/c1-5-13-43-39(9-1)49(40-10-2-6-14-44(40)51-43)33-21-17-31(18-22-33)37-29-47-27-25-35(37)36-26-28-48-30-38(36)32-19-23-34(24-20-32)50-41-11-3-7-15-45(41)52-46-16-8-4-12-42(46)50/h1-30H
InChIKeyMMFNQBPOELMZDL-UHFFFAOYSA-N
XLogP13.35
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.91
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine?
The IUPAC name of 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine (CID 122433873) is 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine.
What is the SMILES notation for 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine?
The canonical SMILES for 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine is c1ccc2c(c1)Sc1ccccc1N2c1ccc(-c2cnccc2-c2ccncc2-c2ccc(N3c4ccccc4Sc4ccccc43)cc2)cc1.
What is the InChIKey of 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine?
The InChIKey is MMFNQBPOELMZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4S2/c1-5-13-43-39(9-1)49(40-10-2-6-14-44(40)51-43)33-21-17-31(18-22-33)37-29-47-27-25-35(37)36-26-28-48-30-38(36)32-19-23-34(24-20-32)50-41-11-3-7-15-45(41)52-46-16-8-4-12-42(46)50/h1-30H.
What are the key properties of 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine?
10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine has a molecular weight of 702.91 g/mol, XLogP of 13.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine is sourced from PubChem (CID 122433873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).