CID 167565822

C62H53BBrF9N9O8 — CID 167565822

IUPAC—
SMILESBrc1cccnn1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1
InChIInChI=1S/C21H24BF3NO4.C19H14F3N3O2.C18H12F3N3O2.C4H3BrN2/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)12-4-9-16(15(11-12)17-3-2-10-23-25-17)24-14-7-5-13(6-8-14)19(20,21)22;19-18(20,21)12-4-6-13(7-5-12)23-15-8-3-11(17(25)26)10-14(15)16-2-1-9-22-24-16;5-4-2-1-3-6-7-4/h6-12,26,28H,1-5H3;2-11,24H,1H3;1-10,23H,(H,25,26);1-3H
InChIKeyCTLOVXZWFIEYJE-UHFFFAOYSA-N
MW1313.86 g/mol
LogP14.58
Rot. Bonds15

About CID 167565822

CID 167565822 (PubChem CID 167565822) has the molecular formula C62H53BBrF9N9O8 and a molecular weight of 1313.86 g/mol.

Molecular Properties

Compound NameCID 167565822
PubChem CID167565822
Molecular FormulaC62H53BBrF9N9O8
Molecular Weight1313.86 g/mol
Exact Mass1312.31
IUPAC Name—
SMILESBrc1cccnn1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1
InChIInChI=1S/C21H24BF3NO4.C19H14F3N3O2.C18H12F3N3O2.C4H3BrN2/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)12-4-9-16(15(11-12)17-3-2-10-23-25-17)24-14-7-5-13(6-8-14)19(20,21)22;19-18(20,21)12-4-6-13(7-5-12)23-15-8-3-11(17(25)26)10-14(15)16-2-1-9-22-24-16;5-4-2-1-3-6-7-4/h6-12,26,28H,1-5H3;2-11,24H,1H3;1-10,23H,(H,25,26);1-3H
InChIKeyCTLOVXZWFIEYJE-UHFFFAOYSA-N
XLogP14.58
TPSA232.79 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.86
LogP ≤ 514.58
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 167565822?
The IUPAC name of CID 167565822 (CID 167565822) is not available.
What is the SMILES notation for CID 167565822?
The canonical SMILES for CID 167565822 is Brc1cccnn1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1.COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c([B]OC(C)(C)C(C)(C)O)c1.O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2cccnn2)c1.
What is the InChIKey of CID 167565822?
The InChIKey is CTLOVXZWFIEYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BF3NO4.C19H14F3N3O2.C18H12F3N3O2.C4H3BrN2/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)12-4-9-16(15(11-12)17-3-2-10-23-25-17)24-14-7-5-13(6-8-14)19(20,21)22;19-18(20,21)12-4-6-13(7-5-12)23-15-8-3-11(17(25)26)10-14(15)16-2-1-9-22-24-16;5-4-2-1-3-6-7-4/h6-12,26,28H,1-5H3;2-11,24H,1H3;1-10,23H,(H,25,26);1-3H.
What are the key properties of CID 167565822?
CID 167565822 has a molecular weight of 1313.86 g/mol, XLogP of 14.58, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167565822 is sourced from PubChem (CID 167565822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).