CID 159487396

C42H30BCl4F4N4O6 — CID 159487396

IUPAC—
SMILESC1CCOC1.FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1Cl.[B]
InChIInChI=1S/C19H10Cl2F2N2O3.C19H12Cl2F2N2O2.C4H8O.B/c20-13-4-2-1-3-11(13)18(26)25-17-6-5-10(9-24-17)12-7-15-16(8-14(12)21)28-19(22,23)27-15;20-14-4-2-1-3-12(14)10-25-18-6-5-11(9-24-18)13-7-16-17(8-15(13)21)27-19(22,23)26-16;1-2-4-5-3-1;/h1-9H,(H,24,25,26);1-9H,10H2,(H,24,25);1-4H2;
InChIKeyLLVNQNFYJBTPMZ-UHFFFAOYSA-N
MW915.34 g/mol
LogP12.03
Rot. Bonds7

About CID 159487396

CID 159487396 (PubChem CID 159487396) has the molecular formula C42H30BCl4F4N4O6 and a molecular weight of 915.34 g/mol.

Molecular Properties

Compound NameCID 159487396
PubChem CID159487396
Molecular FormulaC42H30BCl4F4N4O6
Molecular Weight915.34 g/mol
Exact Mass913.09
IUPAC Name—
SMILESC1CCOC1.FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1Cl.[B]
InChIInChI=1S/C19H10Cl2F2N2O3.C19H12Cl2F2N2O2.C4H8O.B/c20-13-4-2-1-3-11(13)18(26)25-17-6-5-10(9-24-17)12-7-15-16(8-14(12)21)28-19(22,23)27-15;20-14-4-2-1-3-12(14)10-25-18-6-5-11(9-24-18)13-7-16-17(8-15(13)21)27-19(22,23)26-16;1-2-4-5-3-1;/h1-9H,(H,24,25,26);1-9H,10H2,(H,24,25);1-4H2;
InChIKeyLLVNQNFYJBTPMZ-UHFFFAOYSA-N
XLogP12.03
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.34
LogP ≤ 512.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 159487396?
The IUPAC name of CID 159487396 (CID 159487396) is not available.
What is the SMILES notation for CID 159487396?
The canonical SMILES for CID 159487396 is C1CCOC1.FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccccc1Cl.[B].
What is the InChIKey of CID 159487396?
The InChIKey is LLVNQNFYJBTPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2F2N2O3.C19H12Cl2F2N2O2.C4H8O.B/c20-13-4-2-1-3-11(13)18(26)25-17-6-5-10(9-24-17)12-7-15-16(8-14(12)21)28-19(22,23)27-15;20-14-4-2-1-3-12(14)10-25-18-6-5-11(9-24-18)13-7-16-17(8-15(13)21)27-19(22,23)26-16;1-2-4-5-3-1;/h1-9H,(H,24,25,26);1-9H,10H2,(H,24,25);1-4H2;.
What are the key properties of CID 159487396?
CID 159487396 has a molecular weight of 915.34 g/mol, XLogP of 12.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159487396 is sourced from PubChem (CID 159487396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).