CID 158570932

C63H69Br4N8O13PSn — CID 158570932

IUPAC—
SMILESCCCC[Sn](CCCC)(CCCC)c1cnn(C)c1.COC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12.COOC(=O)c1cc(=O)[nH]c2ccccc12.COOC(=O)c1cc(Br)nc2ccccc12.O=C(O)c1cc(=O)[nH]c2ccccc12.O=P(Br)(Br)Br
InChIInChI=1S/C15H13N3O2.C11H8BrNO3.C11H9NO4.C10H7NO3.C4H5N2.3C4H9.Br3OP.Sn/c1-18-9-10(8-16-18)14-7-12(15(19)20-2)11-5-3-4-6-13(11)17-14;1-15-16-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9;1-15-16-11(14)8-6-10(13)12-9-5-3-2-4-7(8)9;12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9;1-6-4-2-3-5-6;3*1-3-4-2;1-5(2,3)4;/h3-9H,1-2H3;2-6H,1H3;2-6H,1H3,(H,12,13);1-5H,(H,11,12)(H,13,14);3-4H,1H3;3*1,3-4H2,2H3;;
InChIKeyHSBKHCHBKVQBQT-UHFFFAOYSA-N
MW1615.59 g/mol
LogP15.37
Rot. Bonds17

About CID 158570932

CID 158570932 (PubChem CID 158570932) has the molecular formula C63H69Br4N8O13PSn and a molecular weight of 1615.59 g/mol.

Molecular Properties

Compound NameCID 158570932
PubChem CID158570932
Molecular FormulaC63H69Br4N8O13PSn
Molecular Weight1615.59 g/mol
Exact Mass1612.05
IUPAC Name—
SMILESCCCC[Sn](CCCC)(CCCC)c1cnn(C)c1.COC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12.COOC(=O)c1cc(=O)[nH]c2ccccc12.COOC(=O)c1cc(Br)nc2ccccc12.O=C(O)c1cc(=O)[nH]c2ccccc12.O=P(Br)(Br)Br
InChIInChI=1S/C15H13N3O2.C11H8BrNO3.C11H9NO4.C10H7NO3.C4H5N2.3C4H9.Br3OP.Sn/c1-18-9-10(8-16-18)14-7-12(15(19)20-2)11-5-3-4-6-13(11)17-14;1-15-16-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9;1-15-16-11(14)8-6-10(13)12-9-5-3-2-4-7(8)9;12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9;1-6-4-2-3-5-6;3*1-3-4-2;1-5(2,3)4;/h3-9H,1-2H3;2-6H,1H3;2-6H,1H3,(H,12,13);1-5H,(H,11,12)(H,13,14);3-4H,1H3;3*1,3-4H2,2H3;;
InChIKeyHSBKHCHBKVQBQT-UHFFFAOYSA-N
XLogP15.37
TPSA278.87 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001615.59
LogP ≤ 515.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 158570932 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 158570932?
The IUPAC name of CID 158570932 (CID 158570932) is not available.
What is the SMILES notation for CID 158570932?
The canonical SMILES for CID 158570932 is CCCC[Sn](CCCC)(CCCC)c1cnn(C)c1.COC(=O)c1cc(-c2cnn(C)c2)nc2ccccc12.COOC(=O)c1cc(=O)[nH]c2ccccc12.COOC(=O)c1cc(Br)nc2ccccc12.O=C(O)c1cc(=O)[nH]c2ccccc12.O=P(Br)(Br)Br.
What is the InChIKey of CID 158570932?
The InChIKey is HSBKHCHBKVQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2.C11H8BrNO3.C11H9NO4.C10H7NO3.C4H5N2.3C4H9.Br3OP.Sn/c1-18-9-10(8-16-18)14-7-12(15(19)20-2)11-5-3-4-6-13(11)17-14;1-15-16-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9;1-15-16-11(14)8-6-10(13)12-9-5-3-2-4-7(8)9;12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9;1-6-4-2-3-5-6;3*1-3-4-2;1-5(2,3)4;/h3-9H,1-2H3;2-6H,1H3;2-6H,1H3,(H,12,13);1-5H,(H,11,12)(H,13,14);3-4H,1H3;3*1,3-4H2,2H3;;.
What are the key properties of CID 158570932?
CID 158570932 has a molecular weight of 1615.59 g/mol, XLogP of 15.37, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158570932 is sourced from PubChem (CID 158570932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).