CID 87664472

C29H25AsF3N3O4 — CID 87664472

IUPAC—
SMILESCOc1ccc(-c2cc(C)ccc2C(Oc2cc(-c3ccc(C[C@H]([As])C(=O)O)cc3)nc(N)n2)C(F)(F)F)cc1
InChIInChI=1S/C29H25AsF3N3O4/c1-16-3-12-21(22(13-16)18-8-10-20(39-2)11-9-18)26(29(31,32)33)40-25-15-24(35-28(34)36-25)19-6-4-17(5-7-19)14-23(30)27(37)38/h3-13,15,23,26H,14H2,1-2H3,(H,37,38)(H2,34,35,36)/t23-,26?/m0/s1
InChIKeyIHNFPFNIFAMRDL-ZZHFZYNASA-N
MW611.45 g/mol
LogP5.98
Rot. Bonds9

About CID 87664472

CID 87664472 (PubChem CID 87664472) has the molecular formula C29H25AsF3N3O4 and a molecular weight of 611.45 g/mol.

Molecular Properties

Compound NameCID 87664472
PubChem CID87664472
Molecular FormulaC29H25AsF3N3O4
Molecular Weight611.45 g/mol
Exact Mass611.10
IUPAC Name—
SMILESCOc1ccc(-c2cc(C)ccc2C(Oc2cc(-c3ccc(C[C@H]([As])C(=O)O)cc3)nc(N)n2)C(F)(F)F)cc1
InChIInChI=1S/C29H25AsF3N3O4/c1-16-3-12-21(22(13-16)18-8-10-20(39-2)11-9-18)26(29(31,32)33)40-25-15-24(35-28(34)36-25)19-6-4-17(5-7-19)14-23(30)27(37)38/h3-13,15,23,26H,14H2,1-2H3,(H,37,38)(H2,34,35,36)/t23-,26?/m0/s1
InChIKeyIHNFPFNIFAMRDL-ZZHFZYNASA-N
XLogP5.98
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.45
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87664472?
The IUPAC name of CID 87664472 (CID 87664472) is not available.
What is the SMILES notation for CID 87664472?
The canonical SMILES for CID 87664472 is COc1ccc(-c2cc(C)ccc2C(Oc2cc(-c3ccc(C[C@H]([As])C(=O)O)cc3)nc(N)n2)C(F)(F)F)cc1.
What is the InChIKey of CID 87664472?
The InChIKey is IHNFPFNIFAMRDL-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H25AsF3N3O4/c1-16-3-12-21(22(13-16)18-8-10-20(39-2)11-9-18)26(29(31,32)33)40-25-15-24(35-28(34)36-25)19-6-4-17(5-7-19)14-23(30)27(37)38/h3-13,15,23,26H,14H2,1-2H3,(H,37,38)(H2,34,35,36)/t23-,26?/m0/s1.
What are the key properties of CID 87664472?
CID 87664472 has a molecular weight of 611.45 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87664472 is sourced from PubChem (CID 87664472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).