(4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid

C37H26FN3O2 — CID 22260863

IUPAC(4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid
SMILESO=C(O)Nc1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C37H26FN3O2/c38-34-31(39-36(42)43)22-23-32-33(34)35(27-21-20-25-12-10-11-13-26(25)24-27)40-41(32)37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-24,39H,(H,42,43)
InChIKeyOFBLHWATIWPYHE-UHFFFAOYSA-N
MW563.63 g/mol
LogP8.93
Rot. Bonds6

About (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid

(4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid (PubChem CID 22260863) has the molecular formula C37H26FN3O2 and a molecular weight of 563.63 g/mol. Its IUPAC name is (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid.

Molecular Properties

Compound Name(4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid
PubChem CID22260863
Molecular FormulaC37H26FN3O2
Molecular Weight563.63 g/mol
Exact Mass563.20
IUPAC Name(4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid
SMILESO=C(O)Nc1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C37H26FN3O2/c38-34-31(39-36(42)43)22-23-32-33(34)35(27-21-20-25-12-10-11-13-26(25)24-27)40-41(32)37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-24,39H,(H,42,43)
InChIKeyOFBLHWATIWPYHE-UHFFFAOYSA-N
XLogP8.93
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.63
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid?
The IUPAC name of (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid (CID 22260863) is (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid.
What is the SMILES notation for (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid?
The canonical SMILES for (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid is O=C(O)Nc1ccc2c(c(-c3ccc4ccccc4c3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid?
The InChIKey is OFBLHWATIWPYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26FN3O2/c38-34-31(39-36(42)43)22-23-32-33(34)35(27-21-20-25-12-10-11-13-26(25)24-27)40-41(32)37(28-14-4-1-5-15-28,29-16-6-2-7-17-29)30-18-8-3-9-19-30/h1-24,39H,(H,42,43).
What are the key properties of (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid?
(4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid has a molecular weight of 563.63 g/mol, XLogP of 8.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-naphthalen-2-yl-1-tritylindazol-5-yl)carbamic acid is sourced from PubChem (CID 22260863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).