CID 159318467

C64H70Br4N7O11PSn — CID 159318467

IUPAC—
SMILESCCCC[Sn](CCCC)(CCCC)c1cnn(C)c1.COC(=O)c1cc(-c2ccn(C)c2)nc2ccccc12.COC(=O)c1cc(=O)[nH]c2ccccc12.COC(=O)c1cc(Br)nc2ccccc12.O=C(O)c1cc(=O)[nH]c2ccccc12.O=P(Br)(Br)Br
InChIInChI=1S/C16H14N2O2.C11H8BrNO2.C11H9NO3.C10H7NO3.C4H5N2.3C4H9.Br3OP.Sn/c1-18-8-7-11(10-18)15-9-13(16(19)20-2)12-5-3-4-6-14(12)17-15;1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9;1-15-11(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;/h3-10H,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;;
InChIKeyLDLIUXJVWVRFFQ-UHFFFAOYSA-N
MW1582.60 g/mol
LogP16.11
Rot. Bonds15

About CID 159318467

CID 159318467 (PubChem CID 159318467) has the molecular formula C64H70Br4N7O11PSn and a molecular weight of 1582.60 g/mol.

Molecular Properties

Compound NameCID 159318467
PubChem CID159318467
Molecular FormulaC64H70Br4N7O11PSn
Molecular Weight1582.60 g/mol
Exact Mass1579.06
IUPAC Name—
SMILESCCCC[Sn](CCCC)(CCCC)c1cnn(C)c1.COC(=O)c1cc(-c2ccn(C)c2)nc2ccccc12.COC(=O)c1cc(=O)[nH]c2ccccc12.COC(=O)c1cc(Br)nc2ccccc12.O=C(O)c1cc(=O)[nH]c2ccccc12.O=P(Br)(Br)Br
InChIInChI=1S/C16H14N2O2.C11H8BrNO2.C11H9NO3.C10H7NO3.C4H5N2.3C4H9.Br3OP.Sn/c1-18-8-7-11(10-18)15-9-13(16(19)20-2)12-5-3-4-6-14(12)17-15;1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9;1-15-11(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;/h3-10H,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;;
InChIKeyLDLIUXJVWVRFFQ-UHFFFAOYSA-N
XLogP16.11
TPSA247.52 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.60
LogP ≤ 516.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159318467?
The IUPAC name of CID 159318467 (CID 159318467) is not available.
What is the SMILES notation for CID 159318467?
The canonical SMILES for CID 159318467 is CCCC[Sn](CCCC)(CCCC)c1cnn(C)c1.COC(=O)c1cc(-c2ccn(C)c2)nc2ccccc12.COC(=O)c1cc(=O)[nH]c2ccccc12.COC(=O)c1cc(Br)nc2ccccc12.O=C(O)c1cc(=O)[nH]c2ccccc12.O=P(Br)(Br)Br.
What is the InChIKey of CID 159318467?
The InChIKey is LDLIUXJVWVRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2.C11H8BrNO2.C11H9NO3.C10H7NO3.C4H5N2.3C4H9.Br3OP.Sn/c1-18-8-7-11(10-18)15-9-13(16(19)20-2)12-5-3-4-6-14(12)17-15;1-15-11(14)8-6-10(12)13-9-5-3-2-4-7(8)9;1-15-11(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;/h3-10H,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 159318467?
CID 159318467 has a molecular weight of 1582.60 g/mol, XLogP of 16.11, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159318467 is sourced from PubChem (CID 159318467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).