CID 161299603

C78H101B2Cl6F2LiN10O19P2 — CID 161299603

IUPAC—
SMILESCC(C)(C)N.CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)NC(C)(C)C)n2c1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)O)n2c1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.O=P[B]Cl.O=P[B]Cl.[Li+].[OH-]
InChIInChI=1S/C22H25ClFN3O3.C17H23ClN2O4.C15H19ClN2O4.C13H14ClNO5.C7H8FN.C4H11N.2BClOP.Li.H2O/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-5-24-16(23)11-10-8-6-7-9-20(10)13(12(11)18)14(21)15(22)19-17(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-2-20-13(19)8-7-5-3-4-6-15(7)10(9(8)14)11(16)12(17)18;1-5-4-6(9)2-3-7(5)8;1-4(2,3)5;2*2-1-4-3;;/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);5-9H2,1-4H3,(H,19,22);4-7H2,1-3H3,(H,17,20)(H,21,22);2-6H2,1H3,(H,17,18);2-4H,9H2,1H3;5H2,1-3H3;;;;1H2/q;;;;;;;;+1;/p-1
InChIKeyLSAZVIJJTVDWOF-UHFFFAOYSA-M
MW1823.94 g/mol
LogP12.61
Rot. Bonds17

About CID 161299603

CID 161299603 (PubChem CID 161299603) has the molecular formula C78H101B2Cl6F2LiN10O19P2 and a molecular weight of 1823.94 g/mol.

Molecular Properties

Compound NameCID 161299603
PubChem CID161299603
Molecular FormulaC78H101B2Cl6F2LiN10O19P2
Molecular Weight1823.94 g/mol
Exact Mass1820.52
IUPAC Name—
SMILESCC(C)(C)N.CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)NC(C)(C)C)n2c1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)O)n2c1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.O=P[B]Cl.O=P[B]Cl.[Li+].[OH-]
InChIInChI=1S/C22H25ClFN3O3.C17H23ClN2O4.C15H19ClN2O4.C13H14ClNO5.C7H8FN.C4H11N.2BClOP.Li.H2O/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-5-24-16(23)11-10-8-6-7-9-20(10)13(12(11)18)14(21)15(22)19-17(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-2-20-13(19)8-7-5-3-4-6-15(7)10(9(8)14)11(16)12(17)18;1-5-4-6(9)2-3-7(5)8;1-4(2,3)5;2*2-1-4-3;;/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);5-9H2,1-4H3,(H,19,22);4-7H2,1-3H3,(H,17,20)(H,21,22);2-6H2,1H3,(H,17,18);2-4H,9H2,1H3;5H2,1-3H3;;;;1H2/q;;;;;;;;+1;/p-1
InChIKeyLSAZVIJJTVDWOF-UHFFFAOYSA-M
XLogP12.61
TPSA447.78 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001823.94
LogP ≤ 512.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161299603?
The IUPAC name of CID 161299603 (CID 161299603) is not available.
What is the SMILES notation for CID 161299603?
The canonical SMILES for CID 161299603 is CC(C)(C)N.CC(C)(C)NC(=O)C(=O)c1c(Cl)c(C(=O)O)c2n1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)NC(C)(C)C)n2c1CCCC2.CCOC(=O)c1c(Cl)c(C(=O)C(=O)O)n2c1CCCC2.Cc1cc(N)ccc1F.Cc1cc(NC(=O)c2c(Cl)c(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.O=P[B]Cl.O=P[B]Cl.[Li+].[OH-].
What is the InChIKey of CID 161299603?
The InChIKey is LSAZVIJJTVDWOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25ClFN3O3.C17H23ClN2O4.C15H19ClN2O4.C13H14ClNO5.C7H8FN.C4H11N.2BClOP.Li.H2O/c1-12-11-13(8-9-14(12)24)25-20(29)16-15-7-5-6-10-27(15)18(17(16)23)19(28)21(30)26-22(2,3)4;1-5-24-16(23)11-10-8-6-7-9-20(10)13(12(11)18)14(21)15(22)19-17(2,3)4;1-15(2,3)17-13(20)12(19)11-10(16)9(14(21)22)8-6-4-5-7-18(8)11;1-2-20-13(19)8-7-5-3-4-6-15(7)10(9(8)14)11(16)12(17)18;1-5-4-6(9)2-3-7(5)8;1-4(2,3)5;2*2-1-4-3;;/h8-9,11H,5-7,10H2,1-4H3,(H,25,29)(H,26,30);5-9H2,1-4H3,(H,19,22);4-7H2,1-3H3,(H,17,20)(H,21,22);2-6H2,1H3,(H,17,18);2-4H,9H2,1H3;5H2,1-3H3;;;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of CID 161299603?
CID 161299603 has a molecular weight of 1823.94 g/mol, XLogP of 12.61, 17 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161299603 is sourced from PubChem (CID 161299603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).