CID 157284610

C88H117BF12LiN12O8S — CID 157284610

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC1CC(CN2CCN(C)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CC(CO)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CC(COS(C)(=O)=O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CN1CCNCC1.COC(=O)C1CC(C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.[B].[H-].[Li+]
InChIInChI=1S/C22H29F3N4.C18H21F3N2O3S.C18H19F3N2O2.C17H19F3N2O.C5H12N2.2C4H8O.B.Li.H/c1-16-12-17(14-28-10-8-27(2)9-11-28)15-29(13-16)20-6-5-19(22(23,24)25)21-18(20)4-3-7-26-21;1-12-8-13(11-26-27(2,24)25)10-23(9-12)16-6-5-15(18(19,20)21)17-14(16)4-3-7-22-17;1-11-8-12(17(24)25-2)10-23(9-11)15-6-5-14(18(19,20)21)16-13(15)4-3-7-22-16;1-11-7-12(10-23)9-22(8-11)15-5-4-14(17(18,19)20)16-13(15)3-2-6-21-16;1-7-4-2-6-3-5-7;2*1-2-4-5-3-1;;;/h3-7,16-17H,8-15H2,1-2H3;3-7,12-13H,8-11H2,1-2H3;3-7,11-12H,8-10H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;6H,2-5H2,1H3;2*1-4H2;;;/q;;;;;;;;+1;-1
InChIKeyQQRZIPATMZBALO-UHFFFAOYSA-N
MW1748.78 g/mol
LogP13.10
Rot. Bonds11

About CID 157284610

CID 157284610 (PubChem CID 157284610) has the molecular formula C88H117BF12LiN12O8S and a molecular weight of 1748.78 g/mol.

Molecular Properties

Compound NameCID 157284610
PubChem CID157284610
Molecular FormulaC88H117BF12LiN12O8S
Molecular Weight1748.78 g/mol
Exact Mass1747.89
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC1CC(CN2CCN(C)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CC(CO)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CC(COS(C)(=O)=O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CN1CCNCC1.COC(=O)C1CC(C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.[B].[H-].[Li+]
InChIInChI=1S/C22H29F3N4.C18H21F3N2O3S.C18H19F3N2O2.C17H19F3N2O.C5H12N2.2C4H8O.B.Li.H/c1-16-12-17(14-28-10-8-27(2)9-11-28)15-29(13-16)20-6-5-19(22(23,24)25)21-18(20)4-3-7-26-21;1-12-8-13(11-26-27(2,24)25)10-23(9-12)16-6-5-15(18(19,20)21)17-14(16)4-3-7-22-17;1-11-8-12(17(24)25-2)10-23(9-11)15-6-5-14(18(19,20)21)16-13(15)4-3-7-22-16;1-11-7-12(10-23)9-22(8-11)15-5-4-14(17(18,19)20)16-13(15)3-2-6-21-16;1-7-4-2-6-3-5-7;2*1-2-4-5-3-1;;;/h3-7,16-17H,8-15H2,1-2H3;3-7,12-13H,8-11H2,1-2H3;3-7,11-12H,8-10H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;6H,2-5H2,1H3;2*1-4H2;;;/q;;;;;;;;+1;-1
InChIKeyQQRZIPATMZBALO-UHFFFAOYSA-N
XLogP13.10
TPSA194.63 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.78
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157284610?
The IUPAC name of CID 157284610 (CID 157284610) is not available.
What is the SMILES notation for CID 157284610?
The canonical SMILES for CID 157284610 is C1CCOC1.C1CCOC1.CC1CC(CN2CCN(C)CC2)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CC(CO)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CC1CC(COS(C)(=O)=O)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.CN1CCNCC1.COC(=O)C1CC(C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.[B].[H-].[Li+].
What is the InChIKey of CID 157284610?
The InChIKey is QQRZIPATMZBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4.C18H21F3N2O3S.C18H19F3N2O2.C17H19F3N2O.C5H12N2.2C4H8O.B.Li.H/c1-16-12-17(14-28-10-8-27(2)9-11-28)15-29(13-16)20-6-5-19(22(23,24)25)21-18(20)4-3-7-26-21;1-12-8-13(11-26-27(2,24)25)10-23(9-12)16-6-5-15(18(19,20)21)17-14(16)4-3-7-22-17;1-11-8-12(17(24)25-2)10-23(9-11)15-6-5-14(18(19,20)21)16-13(15)4-3-7-22-16;1-11-7-12(10-23)9-22(8-11)15-5-4-14(17(18,19)20)16-13(15)3-2-6-21-16;1-7-4-2-6-3-5-7;2*1-2-4-5-3-1;;;/h3-7,16-17H,8-15H2,1-2H3;3-7,12-13H,8-11H2,1-2H3;3-7,11-12H,8-10H2,1-2H3;2-6,11-12,23H,7-10H2,1H3;6H,2-5H2,1H3;2*1-4H2;;;/q;;;;;;;;+1;-1.
What are the key properties of CID 157284610?
CID 157284610 has a molecular weight of 1748.78 g/mol, XLogP of 13.10, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157284610 is sourced from PubChem (CID 157284610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).