CID 160654485

C40H54AlB6BrLiMgN7O4 — CID 160654485

IUPAC—
SMILESCON(C)C(=O)c1cccn2cncc12.O=Cc1cccn2cncc12.OC(CC1CCCCC1)c1cccn2cncc12.[AlH3].[B]B([B])B([B])[B].[Br-].[CH2-]C1CCCCC1.[H-].[Li+].[Mg+2]
InChIInChI=1S/C15H20N2O.C10H11N3O2.C8H6N2O.C7H13.Al.B6.BrH.Li.Mg.4H/c18-15(9-12-5-2-1-3-6-12)13-7-4-8-17-11-16-10-14(13)17;1-12(15-2)10(14)8-4-3-5-13-7-11-6-9(8)13;11-5-7-2-1-3-10-6-9-4-8(7)10;1-7-5-3-2-4-6-7;;1-5(2)6(3)4;;;;;;;/h4,7-8,10-12,15,18H,1-3,5-6,9H2;3-7H,1-2H3;1-6H;7H,1-6H2;;;1H;;;;;;/q;;;-1;;;;+1;+2;;;;-1/p-1
InChIKeyAVQDYKSGGIJBBA-UHFFFAOYSA-M
MW899.92 g/mol
LogP-1.88
Rot. Bonds7

About CID 160654485

CID 160654485 (PubChem CID 160654485) has the molecular formula C40H54AlB6BrLiMgN7O4 and a molecular weight of 899.92 g/mol.

Molecular Properties

Compound NameCID 160654485
PubChem CID160654485
Molecular FormulaC40H54AlB6BrLiMgN7O4
Molecular Weight899.92 g/mol
Exact Mass899.38
IUPAC Name—
SMILESCON(C)C(=O)c1cccn2cncc12.O=Cc1cccn2cncc12.OC(CC1CCCCC1)c1cccn2cncc12.[AlH3].[B]B([B])B([B])[B].[Br-].[CH2-]C1CCCCC1.[H-].[Li+].[Mg+2]
InChIInChI=1S/C15H20N2O.C10H11N3O2.C8H6N2O.C7H13.Al.B6.BrH.Li.Mg.4H/c18-15(9-12-5-2-1-3-6-12)13-7-4-8-17-11-16-10-14(13)17;1-12(15-2)10(14)8-4-3-5-13-7-11-6-9(8)13;11-5-7-2-1-3-10-6-9-4-8(7)10;1-7-5-3-2-4-6-7;;1-5(2)6(3)4;;;;;;;/h4,7-8,10-12,15,18H,1-3,5-6,9H2;3-7H,1-2H3;1-6H;7H,1-6H2;;;1H;;;;;;/q;;;-1;;;;+1;+2;;;;-1/p-1
InChIKeyAVQDYKSGGIJBBA-UHFFFAOYSA-M
XLogP-1.88
TPSA118.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500899.92
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 160654485 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 160654485?
The IUPAC name of CID 160654485 (CID 160654485) is not available.
What is the SMILES notation for CID 160654485?
The canonical SMILES for CID 160654485 is CON(C)C(=O)c1cccn2cncc12.O=Cc1cccn2cncc12.OC(CC1CCCCC1)c1cccn2cncc12.[AlH3].[B]B([B])B([B])[B].[Br-].[CH2-]C1CCCCC1.[H-].[Li+].[Mg+2].
What is the InChIKey of CID 160654485?
The InChIKey is AVQDYKSGGIJBBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N2O.C10H11N3O2.C8H6N2O.C7H13.Al.B6.BrH.Li.Mg.4H/c18-15(9-12-5-2-1-3-6-12)13-7-4-8-17-11-16-10-14(13)17;1-12(15-2)10(14)8-4-3-5-13-7-11-6-9(8)13;11-5-7-2-1-3-10-6-9-4-8(7)10;1-7-5-3-2-4-6-7;;1-5(2)6(3)4;;;;;;;/h4,7-8,10-12,15,18H,1-3,5-6,9H2;3-7H,1-2H3;1-6H;7H,1-6H2;;;1H;;;;;;/q;;;-1;;;;+1;+2;;;;-1/p-1.
What are the key properties of CID 160654485?
CID 160654485 has a molecular weight of 899.92 g/mol, XLogP of -1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160654485 is sourced from PubChem (CID 160654485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).