CID 158745712

C41H36BBrCl4F4N9O12S2 — CID 158745712

IUPAC—
SMILESCOc1ncc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1ncc(Oc2c(Cl)cc(N3N=C(C(F)F)C(=O)CC3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1.O=c1[nH]nc(C(F)F)c(=O)[nH]1.[B]
InChIInChI=1S/C21H18Cl2F2N4O6S.C16H15BrCl2N2O4S.C4H3F2N3O2.B/c1-34-21-16(36(32,33)28-10-3-2-4-10)7-12(9-26-21)35-19-13(22)5-11(6-14(19)23)29-17(31)8-15(30)18(27-29)20(24)25;1-24-16-14(26(22,23)21-10-3-2-4-10)7-11(8-20-16)25-15-12(18)5-9(17)6-13(15)19;5-2(6)1-3(10)7-4(11)9-8-1;/h5-7,9-10,20,28H,2-4,8H2,1H3;5-8,10,21H,2-4H2,1H3;2H,(H2,7,9,10,11);
InChIKeyVWDWEFJZROQVMY-UHFFFAOYSA-N
MW1219.44 g/mol
LogP7.74
Rot. Bonds15

About CID 158745712

CID 158745712 (PubChem CID 158745712) has the molecular formula C41H36BBrCl4F4N9O12S2 and a molecular weight of 1219.44 g/mol.

Molecular Properties

Compound NameCID 158745712
PubChem CID158745712
Molecular FormulaC41H36BBrCl4F4N9O12S2
Molecular Weight1219.44 g/mol
Exact Mass1215.99
IUPAC Name—
SMILESCOc1ncc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1ncc(Oc2c(Cl)cc(N3N=C(C(F)F)C(=O)CC3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1.O=c1[nH]nc(C(F)F)c(=O)[nH]1.[B]
InChIInChI=1S/C21H18Cl2F2N4O6S.C16H15BrCl2N2O4S.C4H3F2N3O2.B/c1-34-21-16(36(32,33)28-10-3-2-4-10)7-12(9-26-21)35-19-13(22)5-11(6-14(19)23)29-17(31)8-15(30)18(27-29)20(24)25;1-24-16-14(26(22,23)21-10-3-2-4-10)7-11(8-20-16)25-15-12(18)5-9(17)6-13(15)19;5-2(6)1-3(10)7-4(11)9-8-1;/h5-7,9-10,20,28H,2-4,8H2,1H3;5-8,10,21H,2-4H2,1H3;2H,(H2,7,9,10,11);
InChIKeyVWDWEFJZROQVMY-UHFFFAOYSA-N
XLogP7.74
TPSA283.39 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.44
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158745712?
The IUPAC name of CID 158745712 (CID 158745712) is not available.
What is the SMILES notation for CID 158745712?
The canonical SMILES for CID 158745712 is COc1ncc(Oc2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)NC1CCC1.COc1ncc(Oc2c(Cl)cc(N3N=C(C(F)F)C(=O)CC3=O)cc2Cl)cc1S(=O)(=O)NC1CCC1.O=c1[nH]nc(C(F)F)c(=O)[nH]1.[B].
What is the InChIKey of CID 158745712?
The InChIKey is VWDWEFJZROQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F2N4O6S.C16H15BrCl2N2O4S.C4H3F2N3O2.B/c1-34-21-16(36(32,33)28-10-3-2-4-10)7-12(9-26-21)35-19-13(22)5-11(6-14(19)23)29-17(31)8-15(30)18(27-29)20(24)25;1-24-16-14(26(22,23)21-10-3-2-4-10)7-11(8-20-16)25-15-12(18)5-9(17)6-13(15)19;5-2(6)1-3(10)7-4(11)9-8-1;/h5-7,9-10,20,28H,2-4,8H2,1H3;5-8,10,21H,2-4H2,1H3;2H,(H2,7,9,10,11);.
What are the key properties of CID 158745712?
CID 158745712 has a molecular weight of 1219.44 g/mol, XLogP of 7.74, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158745712 is sourced from PubChem (CID 158745712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).