CID 172973879

C56H60BBr4ClF12N11O5 — CID 172973879

IUPAC—
SMILESC=C(Br)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1Br.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1Br.Cc1cc([B]O)n(C)n1.O
InChIInChI=1S/C16H15BrF3N3O.C8H7BrClNO.C8H8BrNO.2C8H9F3N2.C5H8BN2O.C3H2BrF3.H2O/c1-9-6-10(4-5-11(9)17)12-8-15(2,24-22-12)14-7-13(16(18,19)20)21-23(14)3;1-5-4-6(8(10)11-12)2-3-7(5)9;1-6-4-7(5-10-11)2-3-8(6)9;2*1-5-4-7(13(3)12-5)6(2)8(9,10)11;1-4-3-5(6-9)8(2)7-4;1-2(4)3(5,6)7;/h4-7H,8H2,1-3H3;2-4,12H,1H3;2-5,11H,1H3;2*4H,2H2,1,3H3;3,9H,1-2H3;1H2;1H2/b;11-8-;10-5+;;;;;
InChIKeyLVJHOZYJUXSGKU-BDOSPJBCSA-N
MW1561.02 g/mol
LogP15.45
Rot. Bonds7

About CID 172973879

CID 172973879 (PubChem CID 172973879) has the molecular formula C56H60BBr4ClF12N11O5 and a molecular weight of 1561.02 g/mol.

Molecular Properties

Compound NameCID 172973879
PubChem CID172973879
Molecular FormulaC56H60BBr4ClF12N11O5
Molecular Weight1561.02 g/mol
Exact Mass1556.11
IUPAC Name—
SMILESC=C(Br)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1Br.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1Br.Cc1cc([B]O)n(C)n1.O
InChIInChI=1S/C16H15BrF3N3O.C8H7BrClNO.C8H8BrNO.2C8H9F3N2.C5H8BN2O.C3H2BrF3.H2O/c1-9-6-10(4-5-11(9)17)12-8-15(2,24-22-12)14-7-13(16(18,19)20)21-23(14)3;1-5-4-6(8(10)11-12)2-3-7(5)9;1-6-4-7(5-10-11)2-3-8(6)9;2*1-5-4-7(13(3)12-5)6(2)8(9,10)11;1-4-3-5(6-9)8(2)7-4;1-2(4)3(5,6)7;/h4-7H,8H2,1-3H3;2-4,12H,1H3;2-5,11H,1H3;2*4H,2H2,1,3H3;3,9H,1-2H3;1H2;1H2/b;11-8-;10-5+;;;;;
InChIKeyLVJHOZYJUXSGKU-BDOSPJBCSA-N
XLogP15.45
TPSA209.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001561.02
LogP ≤ 515.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172973879?
The IUPAC name of CID 172973879 (CID 172973879) is not available.
What is the SMILES notation for CID 172973879?
The canonical SMILES for CID 172973879 is C=C(Br)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.C=C(c1cc(C)nn1C)C(F)(F)F.Cc1cc(/C(Cl)=N/O)ccc1Br.Cc1cc(/C=N/O)ccc1Br.Cc1cc(C2=NOC(C)(c3cc(C(F)(F)F)nn3C)C2)ccc1Br.Cc1cc([B]O)n(C)n1.O.
What is the InChIKey of CID 172973879?
The InChIKey is LVJHOZYJUXSGKU-BDOSPJBCSA-N. The full InChI is InChI=1S/C16H15BrF3N3O.C8H7BrClNO.C8H8BrNO.2C8H9F3N2.C5H8BN2O.C3H2BrF3.H2O/c1-9-6-10(4-5-11(9)17)12-8-15(2,24-22-12)14-7-13(16(18,19)20)21-23(14)3;1-5-4-6(8(10)11-12)2-3-7(5)9;1-6-4-7(5-10-11)2-3-8(6)9;2*1-5-4-7(13(3)12-5)6(2)8(9,10)11;1-4-3-5(6-9)8(2)7-4;1-2(4)3(5,6)7;/h4-7H,8H2,1-3H3;2-4,12H,1H3;2-5,11H,1H3;2*4H,2H2,1,3H3;3,9H,1-2H3;1H2;1H2/b;11-8-;10-5+;;;;;.
What are the key properties of CID 172973879?
CID 172973879 has a molecular weight of 1561.02 g/mol, XLogP of 15.45, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172973879 is sourced from PubChem (CID 172973879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).