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

C46H34F2N2O2 — CID 139552906

IUPAC10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine
SMILESCC(C)(C)c1c(N2c3ccccc3Oc3ccccc32)c(-c2cccc(F)c2)cc(-c2cccc(F)c2)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C46H34F2N2O2/c1-46(2,3)43-44(49-35-18-4-8-22-39(35)51-40-23-9-5-19-36(40)49)33(29-14-12-16-31(47)26-29)28-34(30-15-13-17-32(48)27-30)45(43)50-37-20-6-10-24-41(37)52-42-25-11-7-21-38(42)50/h4-28H,1-3H3
InChIKeyBLMPODXMSKEISK-UHFFFAOYSA-N
MW684.79 g/mol
LogP13.75
Rot. Bonds4

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

10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine (PubChem CID 139552906) has the molecular formula C46H34F2N2O2 and a molecular weight of 684.79 g/mol. Its IUPAC name is 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine
PubChem CID139552906
Molecular FormulaC46H34F2N2O2
Molecular Weight684.79 g/mol
Exact Mass684.26
IUPAC Name10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine
SMILESCC(C)(C)c1c(N2c3ccccc3Oc3ccccc32)c(-c2cccc(F)c2)cc(-c2cccc(F)c2)c1N1c2ccccc2Oc2ccccc21
InChIInChI=1S/C46H34F2N2O2/c1-46(2,3)43-44(49-35-18-4-8-22-39(35)51-40-23-9-5-19-36(40)49)33(29-14-12-16-31(47)26-29)28-34(30-15-13-17-32(48)27-30)45(43)50-37-20-6-10-24-41(37)52-42-25-11-7-21-38(42)50/h4-28H,1-3H3
InChIKeyBLMPODXMSKEISK-UHFFFAOYSA-N
XLogP13.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 513.75
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(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine?
The IUPAC name of 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine (CID 139552906) is 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine.
What is the SMILES notation for 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine?
The canonical SMILES for 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine is CC(C)(C)c1c(N2c3ccccc3Oc3ccccc32)c(-c2cccc(F)c2)cc(-c2cccc(F)c2)c1N1c2ccccc2Oc2ccccc21.
What is the InChIKey of 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine?
The InChIKey is BLMPODXMSKEISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F2N2O2/c1-46(2,3)43-44(49-35-18-4-8-22-39(35)51-40-23-9-5-19-36(40)49)33(29-14-12-16-31(47)26-29)28-34(30-15-13-17-32(48)27-30)45(43)50-37-20-6-10-24-41(37)52-42-25-11-7-21-38(42)50/h4-28H,1-3H3.
What are the key properties of 10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine?
10-[2-tert-butyl-4,6-bis(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine has a molecular weight of 684.79 g/mol, XLogP of 13.75, 4 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(3-fluorophenyl)-3-phenoxazin-10-ylphenyl]phenoxazine is sourced from PubChem (CID 139552906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).