CID 167580230

C48H54BF3N11O3S2 — CID 167580230

IUPAC—
SMILESC.CCc1cnc(CC[C@@H]2CCCN2)nc1.CCc1cnc(NC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3F)nc3sccn23)nc1.F.O=C(O)c1c(-c2ccccc2F)nc2sccn12.[B]
InChIInChI=1S/C23H23FN6OS.C12H7FN2O2S.C12H19N3.CH4.B.FH/c1-2-15-12-25-22(26-13-15)27-14-16-6-5-9-29(16)21(31)20-19(17-7-3-4-8-18(17)24)28-23-30(20)10-11-32-23;13-8-4-2-1-3-7(8)9-10(11(16)17)15-5-6-18-12(15)14-9;1-2-10-8-14-12(15-9-10)6-5-11-4-3-7-13-11;;;/h3-4,7-8,10-13,16H,2,5-6,9,14H2,1H3,(H,25,26,27);1-6H,(H,16,17);8-9,11,13H,2-7H2,1H3;1H4;;1H/t16-;;11-;;;/m0.0.../s1
InChIKeyYMEFFZRHRZONQC-HHMKOOODSA-N
MW964.97 g/mol
LogP9.30
Rot. Bonds12

About CID 167580230

CID 167580230 (PubChem CID 167580230) has the molecular formula C48H54BF3N11O3S2 and a molecular weight of 964.97 g/mol.

Molecular Properties

Compound NameCID 167580230
PubChem CID167580230
Molecular FormulaC48H54BF3N11O3S2
Molecular Weight964.97 g/mol
Exact Mass964.39
IUPAC Name—
SMILESC.CCc1cnc(CC[C@@H]2CCCN2)nc1.CCc1cnc(NC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3F)nc3sccn23)nc1.F.O=C(O)c1c(-c2ccccc2F)nc2sccn12.[B]
InChIInChI=1S/C23H23FN6OS.C12H7FN2O2S.C12H19N3.CH4.B.FH/c1-2-15-12-25-22(26-13-15)27-14-16-6-5-9-29(16)21(31)20-19(17-7-3-4-8-18(17)24)28-23-30(20)10-11-32-23;13-8-4-2-1-3-7(8)9-10(11(16)17)15-5-6-18-12(15)14-9;1-2-10-8-14-12(15-9-10)6-5-11-4-3-7-13-11;;;/h3-4,7-8,10-13,16H,2,5-6,9,14H2,1H3,(H,25,26,27);1-6H,(H,16,17);8-9,11,13H,2-7H2,1H3;1H4;;1H/t16-;;11-;;;/m0.0.../s1
InChIKeyYMEFFZRHRZONQC-HHMKOOODSA-N
XLogP9.30
TPSA167.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.97
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 167580230?
The IUPAC name of CID 167580230 (CID 167580230) is not available.
What is the SMILES notation for CID 167580230?
The canonical SMILES for CID 167580230 is C.CCc1cnc(CC[C@@H]2CCCN2)nc1.CCc1cnc(NC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3F)nc3sccn23)nc1.F.O=C(O)c1c(-c2ccccc2F)nc2sccn12.[B].
What is the InChIKey of CID 167580230?
The InChIKey is YMEFFZRHRZONQC-HHMKOOODSA-N. The full InChI is InChI=1S/C23H23FN6OS.C12H7FN2O2S.C12H19N3.CH4.B.FH/c1-2-15-12-25-22(26-13-15)27-14-16-6-5-9-29(16)21(31)20-19(17-7-3-4-8-18(17)24)28-23-30(20)10-11-32-23;13-8-4-2-1-3-7(8)9-10(11(16)17)15-5-6-18-12(15)14-9;1-2-10-8-14-12(15-9-10)6-5-11-4-3-7-13-11;;;/h3-4,7-8,10-13,16H,2,5-6,9,14H2,1H3,(H,25,26,27);1-6H,(H,16,17);8-9,11,13H,2-7H2,1H3;1H4;;1H/t16-;;11-;;;/m0.0.../s1.
What are the key properties of CID 167580230?
CID 167580230 has a molecular weight of 964.97 g/mol, XLogP of 9.30, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167580230 is sourced from PubChem (CID 167580230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).