CID 167571605

C62H53BClF9N9O8 — CID 167571605

IUPAC—
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cnccn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Clc1cnccn1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cnccn2)c1
InChIInChI=1S/C21H24BF3NO4.C19H14F3N3O2.C18H12F3N3O2.C4H3ClN2/c1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-27-18(26)12-2-7-16(15(10-12)17-11-23-8-9-24-17)25-14-5-3-13(4-6-14)19(20,21)22;19-18(20,21)12-2-4-13(5-3-12)24-15-6-1-11(17(25)26)9-14(15)16-10-22-7-8-23-16;5-4-3-6-1-2-7-4/h6-12,26,28H,1-5H3;2-11,25H,1H3;1-10,24H,(H,25,26);1-3H
InChIKeyRIXCXIAZYHBSOU-UHFFFAOYSA-N
MW1269.41 g/mol
LogP14.47
Rot. Bonds15

About CID 167571605

CID 167571605 (PubChem CID 167571605) has the molecular formula C62H53BClF9N9O8 and a molecular weight of 1269.41 g/mol.

Molecular Properties

Compound NameCID 167571605
PubChem CID167571605
Molecular FormulaC62H53BClF9N9O8
Molecular Weight1269.41 g/mol
Exact Mass1268.37
IUPAC Name—
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cnccn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Clc1cnccn1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cnccn2)c1
InChIInChI=1S/C21H24BF3NO4.C19H14F3N3O2.C18H12F3N3O2.C4H3ClN2/c1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-27-18(26)12-2-7-16(15(10-12)17-11-23-8-9-24-17)25-14-5-3-13(4-6-14)19(20,21)22;19-18(20,21)12-2-4-13(5-3-12)24-15-6-1-11(17(25)26)9-14(15)16-10-22-7-8-23-16;5-4-3-6-1-2-7-4/h6-12,26,28H,1-5H3;2-11,25H,1H3;1-10,24H,(H,25,26);1-3H
InChIKeyRIXCXIAZYHBSOU-UHFFFAOYSA-N
XLogP14.47
TPSA232.79 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.41
LogP ≤ 514.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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 167571605?
The IUPAC name of CID 167571605 (CID 167571605) is not available.
What is the SMILES notation for CID 167571605?
The canonical SMILES for CID 167571605 is COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cnccn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.Clc1cnccn1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cnccn2)c1.
What is the InChIKey of CID 167571605?
The InChIKey is RIXCXIAZYHBSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3NO4.C19H14F3N3O2.C18H12F3N3O2.C4H3ClN2/c1-19(2,28)20(3,4)30-22-16-12-13(18(27)29-5)6-11-17(16)26-15-9-7-14(8-10-15)21(23,24)25;1-27-18(26)12-2-7-16(15(10-12)17-11-23-8-9-24-17)25-14-5-3-13(4-6-14)19(20,21)22;19-18(20,21)12-2-4-13(5-3-12)24-15-6-1-11(17(25)26)9-14(15)16-10-22-7-8-23-16;5-4-3-6-1-2-7-4/h6-12,26,28H,1-5H3;2-11,25H,1H3;1-10,24H,(H,25,26);1-3H.
What are the key properties of CID 167571605?
CID 167571605 has a molecular weight of 1269.41 g/mol, XLogP of 14.47, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167571605 is sourced from PubChem (CID 167571605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).