10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine

C48H38F2N2S2 — CID 139553088

IUPAC10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine
SMILESCC(C)c1c(-c2ccccc2F)c(N2c3ccccc3Sc3ccccc32)c(C(C)C)c(N2c3ccccc3Sc3ccccc32)c1-c1ccccc1F
InChIInChI=1S/C48H38F2N2S2/c1-29(2)43-45(31-17-5-7-19-33(31)49)47(51-35-21-9-13-25-39(35)53-40-26-14-10-22-36(40)51)44(30(3)4)48(46(43)32-18-6-8-20-34(32)50)52-37-23-11-15-27-41(37)54-42-28-16-12-24-38(42)52/h5-30H,1-4H3
InChIKeyVNKAHGASYFKHKG-UHFFFAOYSA-N
MW744.98 g/mol
LogP15.41
Rot. Bonds6

About 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine

10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine (PubChem CID 139553088) has the molecular formula C48H38F2N2S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine.

Molecular Properties

Compound Name10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine
PubChem CID139553088
Molecular FormulaC48H38F2N2S2
Molecular Weight744.98 g/mol
Exact Mass744.24
IUPAC Name10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine
SMILESCC(C)c1c(-c2ccccc2F)c(N2c3ccccc3Sc3ccccc32)c(C(C)C)c(N2c3ccccc3Sc3ccccc32)c1-c1ccccc1F
InChIInChI=1S/C48H38F2N2S2/c1-29(2)43-45(31-17-5-7-19-33(31)49)47(51-35-21-9-13-25-39(35)53-40-26-14-10-22-36(40)51)44(30(3)4)48(46(43)32-18-6-8-20-34(32)50)52-37-23-11-15-27-41(37)54-42-28-16-12-24-38(42)52/h5-30H,1-4H3
InChIKeyVNKAHGASYFKHKG-UHFFFAOYSA-N
XLogP15.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine?
The IUPAC name of 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine (CID 139553088) is 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine.
What is the SMILES notation for 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine?
The canonical SMILES for 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine is CC(C)c1c(-c2ccccc2F)c(N2c3ccccc3Sc3ccccc32)c(C(C)C)c(N2c3ccccc3Sc3ccccc32)c1-c1ccccc1F.
What is the InChIKey of 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine?
The InChIKey is VNKAHGASYFKHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F2N2S2/c1-29(2)43-45(31-17-5-7-19-33(31)49)47(51-35-21-9-13-25-39(35)53-40-26-14-10-22-36(40)51)44(30(3)4)48(46(43)32-18-6-8-20-34(32)50)52-37-23-11-15-27-41(37)54-42-28-16-12-24-38(42)52/h5-30H,1-4H3.
What are the key properties of 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine?
10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine has a molecular weight of 744.98 g/mol, XLogP of 15.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2,4-bis(2-fluorophenyl)-5-phenothiazin-10-yl-3,6-di(propan-2-yl)phenyl]phenothiazine is sourced from PubChem (CID 139553088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).