CID 158130724

C58H83B18Br3N12O14 — CID 158130724

IUPAC—
SMILESBrc1ccc(Br)nc1.C.CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C(=O)C1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1.O=C1CNCCN1c1ccc(B(O)O)cn1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C20H30BN3O5.C14H18BrN3O3.C9H12BN3O3.C9H16N2O3.C5H3Br2N.CH4.B16/c1-18(2,3)27-17(26)23-10-11-24(16(25)13-23)15-9-8-14(12-22-15)21-28-19(4,5)20(6,7)29-21;1-14(2,3)21-13(20)17-6-7-18(12(19)9-17)11-5-4-10(15)8-16-11;14-9-6-11-3-4-13(9)8-2-1-7(5-12-8)10(15)16;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;6-4-1-2-5(7)8-3-4;;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h8-9,12H,10-11,13H2,1-7H3;4-5,8H,6-7,9H2,1-3H3;1-2,5,11,15-16H,3-4,6H2;4-6H2,1-3H3,(H,10,12);1-3H;1H4;
InChIKeyZKXSDAROQZPFES-UHFFFAOYSA-N
MW1606.70 g/mol
LogP-0.41
Rot. Bonds11

About CID 158130724

CID 158130724 (PubChem CID 158130724) has the molecular formula C58H83B18Br3N12O14 and a molecular weight of 1606.70 g/mol.

Molecular Properties

Compound NameCID 158130724
PubChem CID158130724
Molecular FormulaC58H83B18Br3N12O14
Molecular Weight1606.70 g/mol
Exact Mass1606.54
IUPAC Name—
SMILESBrc1ccc(Br)nc1.C.CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C(=O)C1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1.O=C1CNCCN1c1ccc(B(O)O)cn1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C20H30BN3O5.C14H18BrN3O3.C9H12BN3O3.C9H16N2O3.C5H3Br2N.CH4.B16/c1-18(2,3)27-17(26)23-10-11-24(16(25)13-23)15-9-8-14(12-22-15)21-28-19(4,5)20(6,7)29-21;1-14(2,3)21-13(20)17-6-7-18(12(19)9-17)11-5-4-10(15)8-16-11;14-9-6-11-3-4-13(9)8-2-1-7(5-12-8)10(15)16;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;6-4-1-2-5(7)8-3-4;;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h8-9,12H,10-11,13H2,1-7H3;4-5,8H,6-7,9H2,1-3H3;1-2,5,11,15-16H,3-4,6H2;4-6H2,1-3H3,(H,10,12);1-3H;1H4;
InChIKeyZKXSDAROQZPFES-UHFFFAOYSA-N
XLogP-0.41
TPSA301.16 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001606.70
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158130724 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158130724?
The IUPAC name of CID 158130724 (CID 158130724) is not available.
What is the SMILES notation for CID 158130724?
The canonical SMILES for CID 158130724 is Brc1ccc(Br)nc1.C.CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C(=O)C1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1.O=C1CNCCN1c1ccc(B(O)O)cn1.[B]B([B])B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 158130724?
The InChIKey is ZKXSDAROQZPFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BN3O5.C14H18BrN3O3.C9H12BN3O3.C9H16N2O3.C5H3Br2N.CH4.B16/c1-18(2,3)27-17(26)23-10-11-24(16(25)13-23)15-9-8-14(12-22-15)21-28-19(4,5)20(6,7)29-21;1-14(2,3)21-13(20)17-6-7-18(12(19)9-17)11-5-4-10(15)8-16-11;14-9-6-11-3-4-13(9)8-2-1-7(5-12-8)10(15)16;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;6-4-1-2-5(7)8-3-4;;1-10(2)14(9)16(13(7)8)15(11(3)4)12(5)6/h8-9,12H,10-11,13H2,1-7H3;4-5,8H,6-7,9H2,1-3H3;1-2,5,11,15-16H,3-4,6H2;4-6H2,1-3H3,(H,10,12);1-3H;1H4;.
What are the key properties of CID 158130724?
CID 158130724 has a molecular weight of 1606.70 g/mol, XLogP of -0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158130724 is sourced from PubChem (CID 158130724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).