CID 58424605

C28H25FN4O2 — CID 58424605

IUPAC—
SMILES[C-]#[N+]c1cc(F)cc(-c2ccc3c(c2)C2(CC4(CCCc5ccccc5C4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C28H25FN4O2/c1-31-23-13-21(12-22(29)15-23)19-9-10-25-24(14-19)28(32-26(30)33(2)35-28)17-27(34-25)11-5-8-18-6-3-4-7-20(18)16-27/h3-4,6-7,9-10,12-15H,5,8,11,16-17H2,2H3,(H2,30,32)
InChIKeySDKOCJIUBTUEAH-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.49
Rot. Bonds1

About CID 58424605

CID 58424605 (PubChem CID 58424605) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol.

Molecular Properties

Compound NameCID 58424605
PubChem CID58424605
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name—
SMILES[C-]#[N+]c1cc(F)cc(-c2ccc3c(c2)C2(CC4(CCCc5ccccc5C4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C28H25FN4O2/c1-31-23-13-21(12-22(29)15-23)19-9-10-25-24(14-19)28(32-26(30)33(2)35-28)17-27(34-25)11-5-8-18-6-3-4-7-20(18)16-27/h3-4,6-7,9-10,12-15H,5,8,11,16-17H2,2H3,(H2,30,32)
InChIKeySDKOCJIUBTUEAH-UHFFFAOYSA-N
XLogP5.49
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58424605?
The IUPAC name of CID 58424605 (CID 58424605) is not available.
What is the SMILES notation for CID 58424605?
The canonical SMILES for CID 58424605 is [C-]#[N+]c1cc(F)cc(-c2ccc3c(c2)C2(CC4(CCCc5ccccc5C4)O3)N=C(N)N(C)O2)c1.
What is the InChIKey of CID 58424605?
The InChIKey is SDKOCJIUBTUEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c1-31-23-13-21(12-22(29)15-23)19-9-10-25-24(14-19)28(32-26(30)33(2)35-28)17-27(34-25)11-5-8-18-6-3-4-7-20(18)16-27/h3-4,6-7,9-10,12-15H,5,8,11,16-17H2,2H3,(H2,30,32).
What are the key properties of CID 58424605?
CID 58424605 has a molecular weight of 468.53 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58424605 is sourced from PubChem (CID 58424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).