10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine

C53H38F3N4O2+ — CID 163995899

IUPAC10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine
SMILESC[N+]1(c2ccc(C3CN(c4cccc(C(F)(F)F)c4)C3)cc2)c2ccc(N3c4ccccc4Oc4ccccc43)cc2-c2cc(N3c4ccccc4Oc4ccccc43)ccc21
InChIInChI=1S/C53H38F3N4O2/c1-60(40-25-21-34(22-26-40)35-32-57(33-35)37-12-10-11-36(29-37)53(54,55)56)47-27-23-38(58-43-13-2-6-17-49(43)61-50-18-7-3-14-44(50)58)30-41(47)42-31-39(24-28-48(42)60)59-45-15-4-8-19-51(45)62-52-20-9-5-16-46(52)59/h2-31,35H,32-33H2,1H3/q+1
InChIKeyZKEXKGWRCONDPL-UHFFFAOYSA-N
MW819.91 g/mol
LogP15.04
Rot. Bonds5

About 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine

10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine (PubChem CID 163995899) has the molecular formula C53H38F3N4O2+ and a molecular weight of 819.91 g/mol. Its IUPAC name is 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine.

Molecular Properties

Compound Name10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine
PubChem CID163995899
Molecular FormulaC53H38F3N4O2+
Molecular Weight819.91 g/mol
Exact Mass819.29
IUPAC Name10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine
SMILESC[N+]1(c2ccc(C3CN(c4cccc(C(F)(F)F)c4)C3)cc2)c2ccc(N3c4ccccc4Oc4ccccc43)cc2-c2cc(N3c4ccccc4Oc4ccccc43)ccc21
InChIInChI=1S/C53H38F3N4O2/c1-60(40-25-21-34(22-26-40)35-32-57(33-35)37-12-10-11-36(29-37)53(54,55)56)47-27-23-38(58-43-13-2-6-17-49(43)61-50-18-7-3-14-44(50)58)30-41(47)42-31-39(24-28-48(42)60)59-45-15-4-8-19-51(45)62-52-20-9-5-16-46(52)59/h2-31,35H,32-33H2,1H3/q+1
InChIKeyZKEXKGWRCONDPL-UHFFFAOYSA-N
XLogP15.04
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine?
The IUPAC name of 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine (CID 163995899) is 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine.
What is the SMILES notation for 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine?
The canonical SMILES for 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine is C[N+]1(c2ccc(C3CN(c4cccc(C(F)(F)F)c4)C3)cc2)c2ccc(N3c4ccccc4Oc4ccccc43)cc2-c2cc(N3c4ccccc4Oc4ccccc43)ccc21.
What is the InChIKey of 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine?
The InChIKey is ZKEXKGWRCONDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38F3N4O2/c1-60(40-25-21-34(22-26-40)35-32-57(33-35)37-12-10-11-36(29-37)53(54,55)56)47-27-23-38(58-43-13-2-6-17-49(43)61-50-18-7-3-14-44(50)58)30-41(47)42-31-39(24-28-48(42)60)59-45-15-4-8-19-51(45)62-52-20-9-5-16-46(52)59/h2-31,35H,32-33H2,1H3/q+1.
What are the key properties of 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine?
10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine has a molecular weight of 819.91 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-methyl-6-phenoxazin-10-yl-9-[4-[1-[3-(trifluoromethyl)phenyl]azetidin-3-yl]phenyl]carbazol-9-ium-3-yl]phenoxazine is sourced from PubChem (CID 163995899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).