CID 158841143

C53H70BClN10NaO4 — CID 158841143

IUPAC—
SMILESC.Cc1cc(C(=O)N(Cc2cccc3[nH]ccc23)CC2CCC2)n[nH]1.Cc1cc(C(=O)O)n[nH]1.Cl.NCC1CCC1.O=Cc1cccc2[nH]ccc12.[B].[H-].[Na+].c1cc(CNCC2CCC2)c2cc[nH]c2c1
InChIInChI=1S/C19H22N4O.C14H18N2.C9H7NO.C5H6N2O2.C5H11N.CH4.B.ClH.Na.H/c1-13-10-18(22-21-13)19(24)23(11-14-4-2-5-14)12-15-6-3-7-17-16(15)8-9-20-17;1-3-11(4-1)9-15-10-12-5-2-6-14-13(12)7-8-16-14;11-6-7-2-1-3-9-8(7)4-5-10-9;1-3-2-4(5(8)9)7-6-3;6-4-5-2-1-3-5;;;;;/h3,6-10,14,20H,2,4-5,11-12H2,1H3,(H,21,22);2,5-8,11,15-16H,1,3-4,9-10H2;1-6,10H;2H,1H3,(H,6,7)(H,8,9);5H,1-4,6H2;1H4;;1H;;/q;;;;;;;;+1;-1
InChIKeyFGFPTTVWBQHXQX-UHFFFAOYSA-N
MW980.46 g/mol
LogP7.64
Rot. Bonds12

About CID 158841143

CID 158841143 (PubChem CID 158841143) has the molecular formula C53H70BClN10NaO4 and a molecular weight of 980.46 g/mol.

Molecular Properties

Compound NameCID 158841143
PubChem CID158841143
Molecular FormulaC53H70BClN10NaO4
Molecular Weight980.46 g/mol
Exact Mass979.53
IUPAC Name—
SMILESC.Cc1cc(C(=O)N(Cc2cccc3[nH]ccc23)CC2CCC2)n[nH]1.Cc1cc(C(=O)O)n[nH]1.Cl.NCC1CCC1.O=Cc1cccc2[nH]ccc12.[B].[H-].[Na+].c1cc(CNCC2CCC2)c2cc[nH]c2c1
InChIInChI=1S/C19H22N4O.C14H18N2.C9H7NO.C5H6N2O2.C5H11N.CH4.B.ClH.Na.H/c1-13-10-18(22-21-13)19(24)23(11-14-4-2-5-14)12-15-6-3-7-17-16(15)8-9-20-17;1-3-11(4-1)9-15-10-12-5-2-6-14-13(12)7-8-16-14;11-6-7-2-1-3-9-8(7)4-5-10-9;1-3-2-4(5(8)9)7-6-3;6-4-5-2-1-3-5;;;;;/h3,6-10,14,20H,2,4-5,11-12H2,1H3,(H,21,22);2,5-8,11,15-16H,1,3-4,9-10H2;1-6,10H;2H,1H3,(H,6,7)(H,8,9);5H,1-4,6H2;1H4;;1H;;/q;;;;;;;;+1;-1
InChIKeyFGFPTTVWBQHXQX-UHFFFAOYSA-N
XLogP7.64
TPSA217.46 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.46
LogP ≤ 57.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158841143?
The IUPAC name of CID 158841143 (CID 158841143) is not available.
What is the SMILES notation for CID 158841143?
The canonical SMILES for CID 158841143 is C.Cc1cc(C(=O)N(Cc2cccc3[nH]ccc23)CC2CCC2)n[nH]1.Cc1cc(C(=O)O)n[nH]1.Cl.NCC1CCC1.O=Cc1cccc2[nH]ccc12.[B].[H-].[Na+].c1cc(CNCC2CCC2)c2cc[nH]c2c1.
What is the InChIKey of CID 158841143?
The InChIKey is FGFPTTVWBQHXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.C14H18N2.C9H7NO.C5H6N2O2.C5H11N.CH4.B.ClH.Na.H/c1-13-10-18(22-21-13)19(24)23(11-14-4-2-5-14)12-15-6-3-7-17-16(15)8-9-20-17;1-3-11(4-1)9-15-10-12-5-2-6-14-13(12)7-8-16-14;11-6-7-2-1-3-9-8(7)4-5-10-9;1-3-2-4(5(8)9)7-6-3;6-4-5-2-1-3-5;;;;;/h3,6-10,14,20H,2,4-5,11-12H2,1H3,(H,21,22);2,5-8,11,15-16H,1,3-4,9-10H2;1-6,10H;2H,1H3,(H,6,7)(H,8,9);5H,1-4,6H2;1H4;;1H;;/q;;;;;;;;+1;-1.
What are the key properties of CID 158841143?
CID 158841143 has a molecular weight of 980.46 g/mol, XLogP of 7.64, 12 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158841143 is sourced from PubChem (CID 158841143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).