2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol

C41H32F2N4O2 — CID 144565340

IUPAC2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol
SMILESCN(CCN1Cc2cc(F)cc(-n3c4ccccc4c4ccccc43)c2O1)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O
InChIInChI=1S/C41H32F2N4O2/c1-44(24-26-20-28(42)22-38(40(26)48)46-34-14-6-2-10-30(34)31-11-3-7-15-35(31)46)18-19-45-25-27-21-29(43)23-39(41(27)49-45)47-36-16-8-4-12-32(36)33-13-5-9-17-37(33)47/h2-17,20-23,48H,18-19,24-25H2,1H3
InChIKeyQGDJLSIRZAYLFF-UHFFFAOYSA-N
MW650.73 g/mol
LogP9.11
Rot. Bonds7

About 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol

2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol (PubChem CID 144565340) has the molecular formula C41H32F2N4O2 and a molecular weight of 650.73 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol
PubChem CID144565340
Molecular FormulaC41H32F2N4O2
Molecular Weight650.73 g/mol
Exact Mass650.25
IUPAC Name2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol
SMILESCN(CCN1Cc2cc(F)cc(-n3c4ccccc4c4ccccc43)c2O1)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O
InChIInChI=1S/C41H32F2N4O2/c1-44(24-26-20-28(42)22-38(40(26)48)46-34-14-6-2-10-30(34)31-11-3-7-15-35(31)46)18-19-45-25-27-21-29(43)23-39(41(27)49-45)47-36-16-8-4-12-32(36)33-13-5-9-17-37(33)47/h2-17,20-23,48H,18-19,24-25H2,1H3
InChIKeyQGDJLSIRZAYLFF-UHFFFAOYSA-N
XLogP9.11
TPSA45.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol?
The IUPAC name of 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol (CID 144565340) is 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol?
The canonical SMILES for 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol is CN(CCN1Cc2cc(F)cc(-n3c4ccccc4c4ccccc43)c2O1)Cc1cc(F)cc(-n2c3ccccc3c3ccccc32)c1O.
What is the InChIKey of 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol?
The InChIKey is QGDJLSIRZAYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F2N4O2/c1-44(24-26-20-28(42)22-38(40(26)48)46-34-14-6-2-10-30(34)31-11-3-7-15-35(31)46)18-19-45-25-27-21-29(43)23-39(41(27)49-45)47-36-16-8-4-12-32(36)33-13-5-9-17-37(33)47/h2-17,20-23,48H,18-19,24-25H2,1H3.
What are the key properties of 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol?
2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol has a molecular weight of 650.73 g/mol, XLogP of 9.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-[[2-(7-carbazol-9-yl-5-fluoro-3H-1,2-benzoxazol-2-yl)ethyl-methylamino]methyl]-4-fluorophenol is sourced from PubChem (CID 144565340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).