CID 161450720

C49H51BF2N10O6 — CID 161450720

IUPAC—
SMILESC.Cc1cc(/C=C/C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.Cc1cc(CCC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.[2H][B]
InChIInChI=1S/C24H24FN5O3.C24H22FN5O3.CH4.BH/c2*1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-26)30(24(33)29-23(20)32)12-16-10-18(25)28-19(27)11-16;;/h7-11,13H,4-5,12H2,1-3H3,(H2,27,28)(H,29,32,33);4-5,7-11,13H,12H2,1-3H3,(H2,27,28)(H,29,32,33);1H4;1H/b;5-4+;;/i;;;1D
InChIKeyJILJBTFCWRIGQQ-GSZDSEEVSA-N
MW925.83 g/mol
LogP5.71
Rot. Bonds13

About CID 161450720

CID 161450720 (PubChem CID 161450720) has the molecular formula C49H51BF2N10O6 and a molecular weight of 925.83 g/mol.

Molecular Properties

Compound NameCID 161450720
PubChem CID161450720
Molecular FormulaC49H51BF2N10O6
Molecular Weight925.83 g/mol
Exact Mass925.41
IUPAC Name—
SMILESC.Cc1cc(/C=C/C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.Cc1cc(CCC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.[2H][B]
InChIInChI=1S/C24H24FN5O3.C24H22FN5O3.CH4.BH/c2*1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-26)30(24(33)29-23(20)32)12-16-10-18(25)28-19(27)11-16;;/h7-11,13H,4-5,12H2,1-3H3,(H2,27,28)(H,29,32,33);4-5,7-11,13H,12H2,1-3H3,(H2,27,28)(H,29,32,33);1H4;1H/b;5-4+;;/i;;;1D
InChIKeyJILJBTFCWRIGQQ-GSZDSEEVSA-N
XLogP5.71
TPSA269.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.83
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161450720?
The IUPAC name of CID 161450720 (CID 161450720) is not available.
What is the SMILES notation for CID 161450720?
The canonical SMILES for CID 161450720 is C.Cc1cc(/C=C/C#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.Cc1cc(CCC#N)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(N)nc(F)c2)c1.[2H][B].
What is the InChIKey of CID 161450720?
The InChIKey is JILJBTFCWRIGQQ-GSZDSEEVSA-N. The full InChI is InChI=1S/C24H24FN5O3.C24H22FN5O3.CH4.BH/c2*1-13(2)20-21(22(31)17-8-14(3)7-15(9-17)5-4-6-26)30(24(33)29-23(20)32)12-16-10-18(25)28-19(27)11-16;;/h7-11,13H,4-5,12H2,1-3H3,(H2,27,28)(H,29,32,33);4-5,7-11,13H,12H2,1-3H3,(H2,27,28)(H,29,32,33);1H4;1H/b;5-4+;;/i;;;1D.
What are the key properties of CID 161450720?
CID 161450720 has a molecular weight of 925.83 g/mol, XLogP of 5.71, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161450720 is sourced from PubChem (CID 161450720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).