CID 158336417

C54H80B7Cl18F4NO38P6S — CID 158336417

IUPAC—
SMILESCC#N.O.[B][C@H]1C[C@@H](C)[C@@H](C(=O)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](C)[C@@H](C(=S)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](C)[C@@H](CC(=O)O)O1.[B][C@H]1C[C@@H](C)[C@@H](CO)O1.[B][C@H]1C[C@@H](O)[C@@H](C(F)(F)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](C(F)(F)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C10H12BCl6O6P.C10H12BCl6O5PS.C9H10BCl6F2O6P.C7H11BO3.C6H11BO2.C5H10BF2O12P3.C5H9BO3.C2H3N.H2O/c1-5-2-6(11)22-7(5)8(18)23-24(19,20-3-9(12,13)14)21-4-10(15,16)17;1-5-2-6(11)21-7(5)8(24)22-23(18,19-3-9(12,13)14)20-4-10(15,16)17;10-5-1-4(19)6(23-5)9(17,18)24-25(20,21-2-7(11,12)13)22-3-8(14,15)16;1-4-2-6(8)11-5(4)3-7(9)10;1-4-2-6(7)9-5(4)3-8;6-3-1-2(9)4(17-3)5(7,8)18-22(13,14)20-23(15,16)19-21(10,11)12;6-5-1-3(8)4(2-7)9-5;1-2-3;/h2*5-7H,2-4H2,1H3;4-6,19H,1-3H2;4-6H,2-3H2,1H3,(H,9,10);4-6,8H,2-3H2,1H3;2-4,9H,1H2,(H,13,14)(H,15,16)(H2,10,11,12);3-5,7-8H,1-2H2;1H3;1H2/t2*5-,6-,7+;4-,5-,6+;2*4-,5-,6-;2-,3-,4+;3-,4-,5-;;/m1111111../s1
InChIKeyNHWVPWQZPJQUAB-RWMLXERXSA-N
MW2358.94 g/mol
LogP11.76
Rot. Bonds30

About CID 158336417

CID 158336417 (PubChem CID 158336417) has the molecular formula C54H80B7Cl18F4NO38P6S and a molecular weight of 2358.94 g/mol.

Molecular Properties

Compound NameCID 158336417
PubChem CID158336417
Molecular FormulaC54H80B7Cl18F4NO38P6S
Molecular Weight2358.94 g/mol
Exact Mass2350.75
IUPAC Name—
SMILESCC#N.O.[B][C@H]1C[C@@H](C)[C@@H](C(=O)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](C)[C@@H](C(=S)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](C)[C@@H](CC(=O)O)O1.[B][C@H]1C[C@@H](C)[C@@H](CO)O1.[B][C@H]1C[C@@H](O)[C@@H](C(F)(F)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](C(F)(F)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](O)[C@@H](CO)O1
InChIInChI=1S/C10H12BCl6O6P.C10H12BCl6O5PS.C9H10BCl6F2O6P.C7H11BO3.C6H11BO2.C5H10BF2O12P3.C5H9BO3.C2H3N.H2O/c1-5-2-6(11)22-7(5)8(18)23-24(19,20-3-9(12,13)14)21-4-10(15,16)17;1-5-2-6(11)21-7(5)8(24)22-23(18,19-3-9(12,13)14)20-4-10(15,16)17;10-5-1-4(19)6(23-5)9(17,18)24-25(20,21-2-7(11,12)13)22-3-8(14,15)16;1-4-2-6(8)11-5(4)3-7(9)10;1-4-2-6(7)9-5(4)3-8;6-3-1-2(9)4(17-3)5(7,8)18-22(13,14)20-23(15,16)19-21(10,11)12;6-5-1-3(8)4(2-7)9-5;1-2-3;/h2*5-7H,2-4H2,1H3;4-6,19H,1-3H2;4-6H,2-3H2,1H3,(H,9,10);4-6,8H,2-3H2,1H3;2-4,9H,1H2,(H,13,14)(H,15,16)(H2,10,11,12);3-5,7-8H,1-2H2;1H3;1H2/t2*5-,6-,7+;4-,5-,6+;2*4-,5-,6-;2-,3-,4+;3-,4-,5-;;/m1111111../s1
InChIKeyNHWVPWQZPJQUAB-RWMLXERXSA-N
XLogP11.76
TPSA569.52 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002358.94
LogP ≤ 511.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158336417?
The IUPAC name of CID 158336417 (CID 158336417) is not available.
What is the SMILES notation for CID 158336417?
The canonical SMILES for CID 158336417 is CC#N.O.[B][C@H]1C[C@@H](C)[C@@H](C(=O)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](C)[C@@H](C(=S)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](C)[C@@H](CC(=O)O)O1.[B][C@H]1C[C@@H](C)[C@@H](CO)O1.[B][C@H]1C[C@@H](O)[C@@H](C(F)(F)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.[B][C@H]1C[C@@H](O)[C@@H](C(F)(F)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl)O1.[B][C@H]1C[C@@H](O)[C@@H](CO)O1.
What is the InChIKey of CID 158336417?
The InChIKey is NHWVPWQZPJQUAB-RWMLXERXSA-N. The full InChI is InChI=1S/C10H12BCl6O6P.C10H12BCl6O5PS.C9H10BCl6F2O6P.C7H11BO3.C6H11BO2.C5H10BF2O12P3.C5H9BO3.C2H3N.H2O/c1-5-2-6(11)22-7(5)8(18)23-24(19,20-3-9(12,13)14)21-4-10(15,16)17;1-5-2-6(11)21-7(5)8(24)22-23(18,19-3-9(12,13)14)20-4-10(15,16)17;10-5-1-4(19)6(23-5)9(17,18)24-25(20,21-2-7(11,12)13)22-3-8(14,15)16;1-4-2-6(8)11-5(4)3-7(9)10;1-4-2-6(7)9-5(4)3-8;6-3-1-2(9)4(17-3)5(7,8)18-22(13,14)20-23(15,16)19-21(10,11)12;6-5-1-3(8)4(2-7)9-5;1-2-3;/h2*5-7H,2-4H2,1H3;4-6,19H,1-3H2;4-6H,2-3H2,1H3,(H,9,10);4-6,8H,2-3H2,1H3;2-4,9H,1H2,(H,13,14)(H,15,16)(H2,10,11,12);3-5,7-8H,1-2H2;1H3;1H2/t2*5-,6-,7+;4-,5-,6+;2*4-,5-,6-;2-,3-,4+;3-,4-,5-;;/m1111111../s1.
What are the key properties of CID 158336417?
CID 158336417 has a molecular weight of 2358.94 g/mol, XLogP of 11.76, 30 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158336417 is sourced from PubChem (CID 158336417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).