CID 158791780

C65H63BCl3MnN11NaO7S3 — CID 158791780

IUPAC—
SMILESC1CCOC1.NCc1ccc(N2CCCCC2=O)cc1.O=C1CCCCN1c1ccc(CNCc2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)cc1.O=Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[B].[C-]#N.[Na+]
InChIInChI=1S/C24H23ClN4OS.C12H9ClN2OS.C12H7ClN2OS.C12H16N2O.C4H8O.CN.B.Mn.Na.2O/c25-22-11-10-21(31-22)24-27-19-9-6-17(13-20(19)28-24)15-26-14-16-4-7-18(8-5-16)29-12-2-1-3-23(29)30;2*13-11-4-3-10(17-11)12-14-8-2-1-7(6-16)5-9(8)15-12;13-9-10-4-6-11(7-5-10)14-8-2-1-3-12(14)15;1-2-4-5-3-1;1-2;;;;;/h4-11,13,26H,1-3,12,14-15H2,(H,27,28);1-5,16H,6H2,(H,14,15);1-6H,(H,14,15);4-7H,1-3,8-9,13H2;1-4H2;;;;;;/q;;;;;-1;;;+1;;
InChIKeyGQLSQHGJZQBDMH-UHFFFAOYSA-N
MW1401.59 g/mol
LogP11.88
Rot. Bonds12

About CID 158791780

CID 158791780 (PubChem CID 158791780) has the molecular formula C65H63BCl3MnN11NaO7S3 and a molecular weight of 1401.59 g/mol.

Molecular Properties

Compound NameCID 158791780
PubChem CID158791780
Molecular FormulaC65H63BCl3MnN11NaO7S3
Molecular Weight1401.59 g/mol
Exact Mass1399.25
IUPAC Name—
SMILESC1CCOC1.NCc1ccc(N2CCCCC2=O)cc1.O=C1CCCCN1c1ccc(CNCc2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)cc1.O=Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[B].[C-]#N.[Na+]
InChIInChI=1S/C24H23ClN4OS.C12H9ClN2OS.C12H7ClN2OS.C12H16N2O.C4H8O.CN.B.Mn.Na.2O/c25-22-11-10-21(31-22)24-27-19-9-6-17(13-20(19)28-24)15-26-14-16-4-7-18(8-5-16)29-12-2-1-3-23(29)30;2*13-11-4-3-10(17-11)12-14-8-2-1-7(6-16)5-9(8)15-12;13-9-10-4-6-11(7-5-10)14-8-2-1-3-12(14)15;1-2-4-5-3-1;1-2;;;;;/h4-11,13,26H,1-3,12,14-15H2,(H,27,28);1-5,16H,6H2,(H,14,15);1-6H,(H,14,15);4-7H,1-3,8-9,13H2;1-4H2;;;;;;/q;;;;;-1;;;+1;;
InChIKeyGQLSQHGJZQBDMH-UHFFFAOYSA-N
XLogP11.88
TPSA269.17 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.59
LogP ≤ 511.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158791780?
The IUPAC name of CID 158791780 (CID 158791780) is not available.
What is the SMILES notation for CID 158791780?
The canonical SMILES for CID 158791780 is C1CCOC1.NCc1ccc(N2CCCCC2=O)cc1.O=C1CCCCN1c1ccc(CNCc2ccc3nc(-c4ccc(Cl)s4)[nH]c3c2)cc1.O=Cc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.O=[Mn]=O.OCc1ccc2nc(-c3ccc(Cl)s3)[nH]c2c1.[B].[C-]#N.[Na+].
What is the InChIKey of CID 158791780?
The InChIKey is GQLSQHGJZQBDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS.C12H9ClN2OS.C12H7ClN2OS.C12H16N2O.C4H8O.CN.B.Mn.Na.2O/c25-22-11-10-21(31-22)24-27-19-9-6-17(13-20(19)28-24)15-26-14-16-4-7-18(8-5-16)29-12-2-1-3-23(29)30;2*13-11-4-3-10(17-11)12-14-8-2-1-7(6-16)5-9(8)15-12;13-9-10-4-6-11(7-5-10)14-8-2-1-3-12(14)15;1-2-4-5-3-1;1-2;;;;;/h4-11,13,26H,1-3,12,14-15H2,(H,27,28);1-5,16H,6H2,(H,14,15);1-6H,(H,14,15);4-7H,1-3,8-9,13H2;1-4H2;;;;;;/q;;;;;-1;;;+1;;.
What are the key properties of CID 158791780?
CID 158791780 has a molecular weight of 1401.59 g/mol, XLogP of 11.88, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158791780 is sourced from PubChem (CID 158791780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).