CID 53375145

C28H27N3O — CID 53375145

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2cc(C#N)ccc21
InChIInChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)15-25(21)28(27)24-9-7-20(17-29)14-23(24)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31)
InChIKeyXKZVEPQBIDYQBE-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.41
Rot. Bonds1

About CID 53375145

CID 53375145 (PubChem CID 53375145) has the molecular formula C28H27N3O and a molecular weight of 421.54 g/mol.

Molecular Properties

Compound NameCID 53375145
PubChem CID53375145
Molecular FormulaC28H27N3O
Molecular Weight421.54 g/mol
Exact Mass421.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2cc(C#N)ccc21
InChIInChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)15-25(21)28(27)24-9-7-20(17-29)14-23(24)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31)
InChIKeyXKZVEPQBIDYQBE-UHFFFAOYSA-N
XLogP4.41
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 53375145?
The IUPAC name of CID 53375145 (CID 53375145) is not available.
What is the SMILES notation for CID 53375145?
The canonical SMILES for CID 53375145 is COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)c2cc(C#N)ccc21.
What is the InChIKey of CID 53375145?
The InChIKey is XKZVEPQBIDYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O/c1-32-22-10-12-27(13-11-22)16-21-8-6-19(5-4-18-2-3-18)15-25(21)28(27)24-9-7-20(17-29)14-23(24)26(30)31-28/h6-9,14-15,18,22H,2-3,10-13,16H2,1H3,(H2,30,31).
What are the key properties of CID 53375145?
CID 53375145 has a molecular weight of 421.54 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53375145 is sourced from PubChem (CID 53375145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).