CID 159978105

C29H31BBrF4N10O2 — CID 159978105

IUPAC—
SMILESC.Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1cccc(Br)n1.O[B]Oc1cnc(N2CC3C(C2)C3(F)F)nc1
InChIInChI=1S/C14H13F2N5.C9H9BF2N3O2.C5H5BrN2.CH4/c15-14(16)9-6-21(7-10(9)14)13-18-4-8(5-19-13)11-2-1-3-12(17)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)17-10-16;6-4-2-1-3-5(7)8-4;/h1-5,9-10H,6-7H2,(H2,17,20);1-2,6-7,16H,3-4H2;1-3H,(H2,7,8);1H4
InChIKeyMJZLNAXTKDHQMA-UHFFFAOYSA-N
MW718.34 g/mol
LogP3.97
Rot. Bonds5

About CID 159978105

CID 159978105 (PubChem CID 159978105) has the molecular formula C29H31BBrF4N10O2 and a molecular weight of 718.34 g/mol.

Molecular Properties

Compound NameCID 159978105
PubChem CID159978105
Molecular FormulaC29H31BBrF4N10O2
Molecular Weight718.34 g/mol
Exact Mass717.18
IUPAC Name—
SMILESC.Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1cccc(Br)n1.O[B]Oc1cnc(N2CC3C(C2)C3(F)F)nc1
InChIInChI=1S/C14H13F2N5.C9H9BF2N3O2.C5H5BrN2.CH4/c15-14(16)9-6-21(7-10(9)14)13-18-4-8(5-19-13)11-2-1-3-12(17)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)17-10-16;6-4-2-1-3-5(7)8-4;/h1-5,9-10H,6-7H2,(H2,17,20);1-2,6-7,16H,3-4H2;1-3H,(H2,7,8);1H4
InChIKeyMJZLNAXTKDHQMA-UHFFFAOYSA-N
XLogP3.97
TPSA165.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.34
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159978105?
The IUPAC name of CID 159978105 (CID 159978105) is not available.
What is the SMILES notation for CID 159978105?
The canonical SMILES for CID 159978105 is C.Nc1cccc(-c2cnc(N3CC4C(C3)C4(F)F)nc2)n1.Nc1cccc(Br)n1.O[B]Oc1cnc(N2CC3C(C2)C3(F)F)nc1.
What is the InChIKey of CID 159978105?
The InChIKey is MJZLNAXTKDHQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N5.C9H9BF2N3O2.C5H5BrN2.CH4/c15-14(16)9-6-21(7-10(9)14)13-18-4-8(5-19-13)11-2-1-3-12(17)20-11;11-9(12)6-3-15(4-7(6)9)8-13-1-5(2-14-8)17-10-16;6-4-2-1-3-5(7)8-4;/h1-5,9-10H,6-7H2,(H2,17,20);1-2,6-7,16H,3-4H2;1-3H,(H2,7,8);1H4.
What are the key properties of CID 159978105?
CID 159978105 has a molecular weight of 718.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159978105 is sourced from PubChem (CID 159978105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).