CID 159227416

C38H41B2Br2F6I4N8O2- — CID 159227416

IUPAC—
SMILESCc1cc(N)ncc1Br.Cc1cc(NCc2ccc(C(F)(F)F)nc2)ncc1B1OC(C)(C)C(C)(C)O1.Cc1cc(NCc2ccc(C(F)(F)F)nc2)ncc1Br.II.[B][I-]I
InChIInChI=1S/C19H23BF3N3O2.C13H11BrF3N3.C6H7BrN2.BI2.I2/c1-12-8-16(25-10-13-6-7-15(24-9-13)19(21,22)23)26-11-14(12)20-27-17(2,3)18(4,5)28-20;1-8-4-12(20-7-10(8)14)19-6-9-2-3-11(18-5-9)13(15,16)17;1-4-2-6(8)9-3-5(4)7;1-3-2;1-2/h6-9,11H,10H2,1-5H3,(H,25,26);2-5,7H,6H2,1H3,(H,19,20);2-3H,1H3,(H2,8,9);;/q;;;-1;
InChIKeyCOEYYGJRGGHNHC-UHFFFAOYSA-N
MW1444.84 g/mol
LogP8.91
Rot. Bonds7

About CID 159227416

CID 159227416 (PubChem CID 159227416) has the molecular formula C38H41B2Br2F6I4N8O2- and a molecular weight of 1444.84 g/mol.

Molecular Properties

Compound NameCID 159227416
PubChem CID159227416
Molecular FormulaC38H41B2Br2F6I4N8O2-
Molecular Weight1444.84 g/mol
Exact Mass1442.80
IUPAC Name—
SMILESCc1cc(N)ncc1Br.Cc1cc(NCc2ccc(C(F)(F)F)nc2)ncc1B1OC(C)(C)C(C)(C)O1.Cc1cc(NCc2ccc(C(F)(F)F)nc2)ncc1Br.II.[B][I-]I
InChIInChI=1S/C19H23BF3N3O2.C13H11BrF3N3.C6H7BrN2.BI2.I2/c1-12-8-16(25-10-13-6-7-15(24-9-13)19(21,22)23)26-11-14(12)20-27-17(2,3)18(4,5)28-20;1-8-4-12(20-7-10(8)14)19-6-9-2-3-11(18-5-9)13(15,16)17;1-4-2-6(8)9-3-5(4)7;1-3-2;1-2/h6-9,11H,10H2,1-5H3,(H,25,26);2-5,7H,6H2,1H3,(H,19,20);2-3H,1H3,(H2,8,9);;/q;;;-1;
InChIKeyCOEYYGJRGGHNHC-UHFFFAOYSA-N
XLogP8.91
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.84
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159227416?
The IUPAC name of CID 159227416 (CID 159227416) is not available.
What is the SMILES notation for CID 159227416?
The canonical SMILES for CID 159227416 is Cc1cc(N)ncc1Br.Cc1cc(NCc2ccc(C(F)(F)F)nc2)ncc1B1OC(C)(C)C(C)(C)O1.Cc1cc(NCc2ccc(C(F)(F)F)nc2)ncc1Br.II.[B][I-]I.
What is the InChIKey of CID 159227416?
The InChIKey is COEYYGJRGGHNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BF3N3O2.C13H11BrF3N3.C6H7BrN2.BI2.I2/c1-12-8-16(25-10-13-6-7-15(24-9-13)19(21,22)23)26-11-14(12)20-27-17(2,3)18(4,5)28-20;1-8-4-12(20-7-10(8)14)19-6-9-2-3-11(18-5-9)13(15,16)17;1-4-2-6(8)9-3-5(4)7;1-3-2;1-2/h6-9,11H,10H2,1-5H3,(H,25,26);2-5,7H,6H2,1H3,(H,19,20);2-3H,1H3,(H2,8,9);;/q;;;-1;.
What are the key properties of CID 159227416?
CID 159227416 has a molecular weight of 1444.84 g/mol, XLogP of 8.91, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159227416 is sourced from PubChem (CID 159227416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).