CID 158561107

C80H123BClFN16NaO12 — CID 158561107

IUPAC—
SMILESC.C.C.C=CC#N.CC1CCCC1C=CC#N.CC1CCCC1C=O.CO.COC(=O)C1CCCC1=O.COC(=O)C1CCCC1C.COC(=O)C1CCCC1O.Cl.N#CC=CC1CCCC1O.N#CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.Nc1[nH]ncc1-c1ncnc2[nH]ccc12.[2H]CF.[B].[H-].[Na+]
InChIInChI=1S/C17H19N7O.C9H8N6.C9H13N.C8H11NO.C8H14O2.C7H12O3.C7H10O3.C7H12O.C3H3N.CH3F.CH4O.3CH4.B.ClH.Na.H/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15;10-8-6(3-14-15-8)7-5-1-2-11-9(5)13-4-12-7;1-8-4-2-5-9(8)6-3-7-10;9-6-2-4-7-3-1-5-8(7)10;1-6-4-3-5-7(6)8(9)10-2;2*1-10-7(9)5-3-2-4-6(5)8;1-6-3-2-4-7(6)5-8;1-2-3-4;2*1-2;;;;;;;/h5,7-10,13-14,25H,1-4H2,(H2,19,23)(H,20,21,22);1-4H,(H3,10,14,15)(H,11,12,13);3,6,8-9H,2,4-5H2,1H3;2,4,7-8,10H,1,3,5H2;6-7H,3-5H2,1-2H3;5-6,8H,2-4H2,1H3;5H,2-4H2,1H3;5-7H,2-4H2,1H3;2H,1H2;1H3;2H,1H3;3*1H4;;1H;;/q;;;;;;;;;;;;;;;;+1;-1/i;;;;;;;;;1D;;;;;;;;
InChIKeyXGWIXSICGBBMHU-BTLNWKSBSA-N
MW1590.22 g/mol
LogP10.70
Rot. Bonds11

About CID 158561107

CID 158561107 (PubChem CID 158561107) has the molecular formula C80H123BClFN16NaO12 and a molecular weight of 1590.22 g/mol.

Molecular Properties

Compound NameCID 158561107
PubChem CID158561107
Molecular FormulaC80H123BClFN16NaO12
Molecular Weight1590.22 g/mol
Exact Mass1588.92
IUPAC Name—
SMILESC.C.C.C=CC#N.CC1CCCC1C=CC#N.CC1CCCC1C=O.CO.COC(=O)C1CCCC1=O.COC(=O)C1CCCC1C.COC(=O)C1CCCC1O.Cl.N#CC=CC1CCCC1O.N#CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.Nc1[nH]ncc1-c1ncnc2[nH]ccc12.[2H]CF.[B].[H-].[Na+]
InChIInChI=1S/C17H19N7O.C9H8N6.C9H13N.C8H11NO.C8H14O2.C7H12O3.C7H10O3.C7H12O.C3H3N.CH3F.CH4O.3CH4.B.ClH.Na.H/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15;10-8-6(3-14-15-8)7-5-1-2-11-9(5)13-4-12-7;1-8-4-2-5-9(8)6-3-7-10;9-6-2-4-7-3-1-5-8(7)10;1-6-4-3-5-7(6)8(9)10-2;2*1-10-7(9)5-3-2-4-6(5)8;1-6-3-2-4-7(6)5-8;1-2-3-4;2*1-2;;;;;;;/h5,7-10,13-14,25H,1-4H2,(H2,19,23)(H,20,21,22);1-4H,(H3,10,14,15)(H,11,12,13);3,6,8-9H,2,4-5H2,1H3;2,4,7-8,10H,1,3,5H2;6-7H,3-5H2,1-2H3;5-6,8H,2-4H2,1H3;5H,2-4H2,1H3;5-7H,2-4H2,1H3;2H,1H2;1H3;2H,1H3;3*1H4;;1H;;/q;;;;;;;;;;;;;;;;+1;-1/i;;;;;;;;;1D;;;;;;;;
InChIKeyXGWIXSICGBBMHU-BTLNWKSBSA-N
XLogP10.70
TPSA470.80 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001590.22
LogP ≤ 510.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158561107?
The IUPAC name of CID 158561107 (CID 158561107) is not available.
What is the SMILES notation for CID 158561107?
The canonical SMILES for CID 158561107 is C.C.C.C=CC#N.CC1CCCC1C=CC#N.CC1CCCC1C=O.CO.COC(=O)C1CCCC1=O.COC(=O)C1CCCC1C.COC(=O)C1CCCC1O.Cl.N#CC=CC1CCCC1O.N#CCC(C1CCCC1O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.Nc1[nH]ncc1-c1ncnc2[nH]ccc12.[2H]CF.[B].[H-].[Na+].
What is the InChIKey of CID 158561107?
The InChIKey is XGWIXSICGBBMHU-BTLNWKSBSA-N. The full InChI is InChI=1S/C17H19N7O.C9H8N6.C9H13N.C8H11NO.C8H14O2.C7H12O3.C7H10O3.C7H12O.C3H3N.CH3F.CH4O.3CH4.B.ClH.Na.H/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15;10-8-6(3-14-15-8)7-5-1-2-11-9(5)13-4-12-7;1-8-4-2-5-9(8)6-3-7-10;9-6-2-4-7-3-1-5-8(7)10;1-6-4-3-5-7(6)8(9)10-2;2*1-10-7(9)5-3-2-4-6(5)8;1-6-3-2-4-7(6)5-8;1-2-3-4;2*1-2;;;;;;;/h5,7-10,13-14,25H,1-4H2,(H2,19,23)(H,20,21,22);1-4H,(H3,10,14,15)(H,11,12,13);3,6,8-9H,2,4-5H2,1H3;2,4,7-8,10H,1,3,5H2;6-7H,3-5H2,1-2H3;5-6,8H,2-4H2,1H3;5H,2-4H2,1H3;5-7H,2-4H2,1H3;2H,1H2;1H3;2H,1H3;3*1H4;;1H;;/q;;;;;;;;;;;;;;;;+1;-1/i;;;;;;;;;1D;;;;;;;;.
What are the key properties of CID 158561107?
CID 158561107 has a molecular weight of 1590.22 g/mol, XLogP of 10.70, 11 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158561107 is sourced from PubChem (CID 158561107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).