CID 157234393

C42H28BCl4F6N4O6 — CID 157234393

IUPAC—
SMILESC1CCOC1.Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1Cl.[B]
InChIInChI=1S/C19H9Cl2F3N2O3.C19H11Cl2F3N2O2.C4H8O.B/c20-12-7-15-14(28-19(23,24)29-15)6-11(12)9-4-5-16(25-8-9)26-18(27)10-2-1-3-13(22)17(10)21;20-13-7-16-15(27-19(23,24)28-16)6-12(13)10-4-5-17(25-8-10)26-9-11-2-1-3-14(22)18(11)21;1-2-4-5-3-1;/h1-8H,(H,25,26,27);1-8H,9H2,(H,25,26);1-4H2;
InChIKeyXRUBRMSGHCTICD-UHFFFAOYSA-N
MW951.32 g/mol
LogP12.31
Rot. Bonds7

About CID 157234393

CID 157234393 (PubChem CID 157234393) has the molecular formula C42H28BCl4F6N4O6 and a molecular weight of 951.32 g/mol.

Molecular Properties

Compound NameCID 157234393
PubChem CID157234393
Molecular FormulaC42H28BCl4F6N4O6
Molecular Weight951.32 g/mol
Exact Mass949.08
IUPAC Name—
SMILESC1CCOC1.Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1Cl.[B]
InChIInChI=1S/C19H9Cl2F3N2O3.C19H11Cl2F3N2O2.C4H8O.B/c20-12-7-15-14(28-19(23,24)29-15)6-11(12)9-4-5-16(25-8-9)26-18(27)10-2-1-3-13(22)17(10)21;20-13-7-16-15(27-19(23,24)28-16)6-12(13)10-4-5-17(25-8-10)26-9-11-2-1-3-14(22)18(11)21;1-2-4-5-3-1;/h1-8H,(H,25,26,27);1-8H,9H2,(H,25,26);1-4H2;
InChIKeyXRUBRMSGHCTICD-UHFFFAOYSA-N
XLogP12.31
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.32
LogP ≤ 512.31
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 157234393?
The IUPAC name of CID 157234393 (CID 157234393) is not available.
What is the SMILES notation for CID 157234393?
The canonical SMILES for CID 157234393 is C1CCOC1.Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl.O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1Cl.[B].
What is the InChIKey of CID 157234393?
The InChIKey is XRUBRMSGHCTICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N2O3.C19H11Cl2F3N2O2.C4H8O.B/c20-12-7-15-14(28-19(23,24)29-15)6-11(12)9-4-5-16(25-8-9)26-18(27)10-2-1-3-13(22)17(10)21;20-13-7-16-15(27-19(23,24)28-16)6-12(13)10-4-5-17(25-8-10)26-9-11-2-1-3-14(22)18(11)21;1-2-4-5-3-1;/h1-8H,(H,25,26,27);1-8H,9H2,(H,25,26);1-4H2;.
What are the key properties of CID 157234393?
CID 157234393 has a molecular weight of 951.32 g/mol, XLogP of 12.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157234393 is sourced from PubChem (CID 157234393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).