CID 160502415

C56H103B5F9N7O12P4S3 — CID 160502415

IUPAC—
SMILESC.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=CCN(P)CC1.O=C1CCN(P)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(OC1=CCN(P)CC1)C(F)(F)F.[B]C1=CCN(P)CC1.[B]C1=CCNCC1.[B]C1CCNCC1
InChIInChI=1S/C12H24B2O4.C8H5F6NO4S2.C6H9F3NO3PS.C6H12NP.C5H9BNP.C5H10BN.C5H8BN.C5H10NOP.4CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5;1-6-2-4-7(8)5-3-6;6-5-1-3-7(8)4-2-5;2*6-5-1-3-7-4-2-5;7-5-1-3-6(8)4-2-5;;;;/h1-8H3;1-5H;1H,2-4,14H2;2H,3-5,8H2,1H3;1H,2-4,8H2;5,7H,1-4H2;1,7H,2-4H2;1-4,8H2;4*1H4
InChIKeyGXEZICQJQCFPQM-UHFFFAOYSA-N
MW1511.62 g/mol
LogP10.98
Rot. Bonds6

About CID 160502415

CID 160502415 (PubChem CID 160502415) has the molecular formula C56H103B5F9N7O12P4S3 and a molecular weight of 1511.62 g/mol.

Molecular Properties

Compound NameCID 160502415
PubChem CID160502415
Molecular FormulaC56H103B5F9N7O12P4S3
Molecular Weight1511.62 g/mol
Exact Mass1511.61
IUPAC Name—
SMILESC.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=CCN(P)CC1.O=C1CCN(P)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(OC1=CCN(P)CC1)C(F)(F)F.[B]C1=CCN(P)CC1.[B]C1=CCNCC1.[B]C1CCNCC1
InChIInChI=1S/C12H24B2O4.C8H5F6NO4S2.C6H9F3NO3PS.C6H12NP.C5H9BNP.C5H10BN.C5H8BN.C5H10NOP.4CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5;1-6-2-4-7(8)5-3-6;6-5-1-3-7(8)4-2-5;2*6-5-1-3-7-4-2-5;7-5-1-3-6(8)4-2-5;;;;/h1-8H3;1-5H;1H,2-4,14H2;2H,3-5,8H2,1H3;1H,2-4,8H2;5,7H,1-4H2;1,7H,2-4H2;1-4,8H2;4*1H4
InChIKeyGXEZICQJQCFPQM-UHFFFAOYSA-N
XLogP10.98
TPSA205.90 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.62
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160502415?
The IUPAC name of CID 160502415 (CID 160502415) is not available.
What is the SMILES notation for CID 160502415?
The canonical SMILES for CID 160502415 is C.C.C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1=CCN(P)CC1.O=C1CCN(P)CC1.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.O=S(=O)(OC1=CCN(P)CC1)C(F)(F)F.[B]C1=CCN(P)CC1.[B]C1=CCNCC1.[B]C1CCNCC1.
What is the InChIKey of CID 160502415?
The InChIKey is GXEZICQJQCFPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C8H5F6NO4S2.C6H9F3NO3PS.C6H12NP.C5H9BNP.C5H10BN.C5H8BN.C5H10NOP.4CH4/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5;1-6-2-4-7(8)5-3-6;6-5-1-3-7(8)4-2-5;2*6-5-1-3-7-4-2-5;7-5-1-3-6(8)4-2-5;;;;/h1-8H3;1-5H;1H,2-4,14H2;2H,3-5,8H2,1H3;1H,2-4,8H2;5,7H,1-4H2;1,7H,2-4H2;1-4,8H2;4*1H4.
What are the key properties of CID 160502415?
CID 160502415 has a molecular weight of 1511.62 g/mol, XLogP of 10.98, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160502415 is sourced from PubChem (CID 160502415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).