10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine

C36H22ClFN2S2 — CID 167061733

IUPAC10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
SMILESFc1ccccc1-c1cc(N2c3ccccc3Sc3ccccc32)c(Cl)c(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C36H22ClFN2S2/c37-36-30(39-26-13-3-7-17-32(26)41-33-18-8-4-14-27(33)39)21-23(24-11-1-2-12-25(24)38)22-31(36)40-28-15-5-9-19-34(28)42-35-20-10-6-16-29(35)40/h1-22H
InChIKeyDGBBVZFCBIFQMQ-UHFFFAOYSA-N
MW601.17 g/mol
LogP12.01
Rot. Bonds3

About 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine

10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine (PubChem CID 167061733) has the molecular formula C36H22ClFN2S2 and a molecular weight of 601.17 g/mol. Its IUPAC name is 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine.

Molecular Properties

Compound Name10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
PubChem CID167061733
Molecular FormulaC36H22ClFN2S2
Molecular Weight601.17 g/mol
Exact Mass600.09
IUPAC Name10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine
SMILESFc1ccccc1-c1cc(N2c3ccccc3Sc3ccccc32)c(Cl)c(N2c3ccccc3Sc3ccccc32)c1
InChIInChI=1S/C36H22ClFN2S2/c37-36-30(39-26-13-3-7-17-32(26)41-33-18-8-4-14-27(33)39)21-23(24-11-1-2-12-25(24)38)22-31(36)40-28-15-5-9-19-34(28)42-35-20-10-6-16-29(35)40/h1-22H
InChIKeyDGBBVZFCBIFQMQ-UHFFFAOYSA-N
XLogP12.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
The IUPAC name of 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine (CID 167061733) is 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine.
What is the SMILES notation for 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
The canonical SMILES for 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine is Fc1ccccc1-c1cc(N2c3ccccc3Sc3ccccc32)c(Cl)c(N2c3ccccc3Sc3ccccc32)c1.
What is the InChIKey of 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
The InChIKey is DGBBVZFCBIFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22ClFN2S2/c37-36-30(39-26-13-3-7-17-32(26)41-33-18-8-4-14-27(33)39)21-23(24-11-1-2-12-25(24)38)22-31(36)40-28-15-5-9-19-34(28)42-35-20-10-6-16-29(35)40/h1-22H.
What are the key properties of 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine?
10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine has a molecular weight of 601.17 g/mol, XLogP of 12.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-chloro-5-(2-fluorophenyl)-3-phenothiazin-10-ylphenyl]phenothiazine is sourced from PubChem (CID 167061733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).