10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine

C47H36F2N2O2 — CID 139553085

IUPAC10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine
SMILESCC(C)(C)c1c(CN2c3ccccc3Oc3ccccc32)c(-c2ccccc2F)cc(-c2ccccc2F)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C47H36F2N2O2/c1-47(2,3)45-34(29-50-37-20-8-12-24-41(37)52-42-25-13-9-21-38(42)50)32(30-16-4-6-18-35(30)48)28-33(31-17-5-7-19-36(31)49)46(45)51-39-22-10-14-26-43(39)53-44-27-15-11-23-40(44)51/h4-28H,29H2,1-3H3
InChIKeyOGFHNIUZLPOZRS-UHFFFAOYSA-N
MW698.81 g/mol
LogP13.62
Rot. Bonds5

About 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine

10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine (PubChem CID 139553085) has the molecular formula C47H36F2N2O2 and a molecular weight of 698.81 g/mol. Its IUPAC name is 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine.

Molecular Properties

Compound Name10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine
PubChem CID139553085
Molecular FormulaC47H36F2N2O2
Molecular Weight698.81 g/mol
Exact Mass698.27
IUPAC Name10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine
SMILESCC(C)(C)c1c(CN2c3ccccc3Oc3ccccc32)c(-c2ccccc2F)cc(-c2ccccc2F)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C47H36F2N2O2/c1-47(2,3)45-34(29-50-37-20-8-12-24-41(37)52-42-25-13-9-21-38(42)50)32(30-16-4-6-18-35(30)48)28-33(31-17-5-7-19-36(31)49)46(45)51-39-22-10-14-26-43(39)53-44-27-15-11-23-40(44)51/h4-28H,29H2,1-3H3
InChIKeyOGFHNIUZLPOZRS-UHFFFAOYSA-N
XLogP13.62
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine?
The IUPAC name of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine (CID 139553085) is 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine.
What is the SMILES notation for 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine?
The canonical SMILES for 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine is CC(C)(C)c1c(CN2c3ccccc3Oc3ccccc32)c(-c2ccccc2F)cc(-c2ccccc2F)c1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine?
The InChIKey is OGFHNIUZLPOZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F2N2O2/c1-47(2,3)45-34(29-50-37-20-8-12-24-41(37)52-42-25-13-9-21-38(42)50)32(30-16-4-6-18-35(30)48)28-33(31-17-5-7-19-36(31)49)46(45)51-39-22-10-14-26-43(39)53-44-27-15-11-23-40(44)51/h4-28H,29H2,1-3H3.
What are the key properties of 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine?
10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine has a molecular weight of 698.81 g/mol, XLogP of 13.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-tert-butyl-4,6-bis(2-fluorophenyl)-3-(phenoxazin-10-ylmethyl)phenyl]phenoxazine is sourced from PubChem (CID 139553085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).