CID 160984260

C41H34BCl2F10N10O2 — CID 160984260

IUPAC—
SMILESC.Nc1cc(N2CCN(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)CC2)c2ccc(Cl)cc2n1.Nc1cc(N2CCNCC2)c2ccc(Cl)cc2n1.O=C=Nc1c(F)c(F)c(F)c(F)c1F.[B]
InChIInChI=1S/C20H15ClF5N5O.C13H15ClN4.C7F5NO.CH4.B/c21-9-1-2-10-11(7-9)28-13(27)8-12(10)30-3-5-31(6-4-30)20(32)29-19-17(25)15(23)14(22)16(24)18(19)26;14-9-1-2-10-11(7-9)17-13(15)8-12(10)18-5-3-16-4-6-18;8-2-3(9)5(11)7(13-1-14)6(12)4(2)10;;/h1-2,7-8H,3-6H2,(H2,27,28)(H,29,32);1-2,7-8,16H,3-6H2,(H2,15,17);;1H4;
InChIKeyPUMHRJPMLMANDE-UHFFFAOYSA-N
MW970.49 g/mol
LogP9.00
Rot. Bonds4

About CID 160984260

CID 160984260 (PubChem CID 160984260) has the molecular formula C41H34BCl2F10N10O2 and a molecular weight of 970.49 g/mol.

Molecular Properties

Compound NameCID 160984260
PubChem CID160984260
Molecular FormulaC41H34BCl2F10N10O2
Molecular Weight970.49 g/mol
Exact Mass969.22
IUPAC Name—
SMILESC.Nc1cc(N2CCN(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)CC2)c2ccc(Cl)cc2n1.Nc1cc(N2CCNCC2)c2ccc(Cl)cc2n1.O=C=Nc1c(F)c(F)c(F)c(F)c1F.[B]
InChIInChI=1S/C20H15ClF5N5O.C13H15ClN4.C7F5NO.CH4.B/c21-9-1-2-10-11(7-9)28-13(27)8-12(10)30-3-5-31(6-4-30)20(32)29-19-17(25)15(23)14(22)16(24)18(19)26;14-9-1-2-10-11(7-9)17-13(15)8-12(10)18-5-3-16-4-6-18;8-2-3(9)5(11)7(13-1-14)6(12)4(2)10;;/h1-2,7-8H,3-6H2,(H2,27,28)(H,29,32);1-2,7-8,16H,3-6H2,(H2,15,17);;1H4;
InChIKeyPUMHRJPMLMANDE-UHFFFAOYSA-N
XLogP9.00
TPSA158.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.49
LogP ≤ 59.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160984260?
The IUPAC name of CID 160984260 (CID 160984260) is not available.
What is the SMILES notation for CID 160984260?
The canonical SMILES for CID 160984260 is C.Nc1cc(N2CCN(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)CC2)c2ccc(Cl)cc2n1.Nc1cc(N2CCNCC2)c2ccc(Cl)cc2n1.O=C=Nc1c(F)c(F)c(F)c(F)c1F.[B].
What is the InChIKey of CID 160984260?
The InChIKey is PUMHRJPMLMANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF5N5O.C13H15ClN4.C7F5NO.CH4.B/c21-9-1-2-10-11(7-9)28-13(27)8-12(10)30-3-5-31(6-4-30)20(32)29-19-17(25)15(23)14(22)16(24)18(19)26;14-9-1-2-10-11(7-9)17-13(15)8-12(10)18-5-3-16-4-6-18;8-2-3(9)5(11)7(13-1-14)6(12)4(2)10;;/h1-2,7-8H,3-6H2,(H2,27,28)(H,29,32);1-2,7-8,16H,3-6H2,(H2,15,17);;1H4;.
What are the key properties of CID 160984260?
CID 160984260 has a molecular weight of 970.49 g/mol, XLogP of 9.00, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160984260 is sourced from PubChem (CID 160984260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).