CID 158876913

C69H84BN11O13Y4-4 — CID 158876913

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.N#C/C=C/c1cccc([N+](=O)[O-])c1O.N#CCCc1cccc(N[C-]=O)c1O.N#CCCc1cccc2n[c-]oc12.NCCCc1cccc2n[c-]oc12.O=Cc1cccc([N+](=O)[O-])c1O.[B]C(=O)NCCCc1cccc2n[c-]oc12.[Y].[Y].[Y].[Y]
InChIInChI=1S/C11H10BN2O2.C10H9N2O2.C10H11N2O.C10H7N2O.C9H6N2O3.C7H5NO4.6C2H6.4Y/c12-11(15)13-6-2-4-8-3-1-5-9-10(8)16-7-14-9;11-6-2-4-8-3-1-5-9(10(8)14)12-7-13;2*11-6-2-4-8-3-1-5-9-10(8)13-7-12-9;10-6-2-4-7-3-1-5-8(9(7)12)11(13)14;9-4-5-2-1-3-6(7(5)10)8(11)12;6*1-2;;;;/h1,3,5H,2,4,6H2,(H,13,15);1,3,5,14H,2,4H2,(H,12,13);1,3,5H,2,4,6,11H2;1,3,5H,2,4H2;1-5,12H;1-4,10H;6*1-2H3;;;;/q4*-1;;;;;;;;;;;;/b;;;;4-2+;;;;;;;;;;;
InChIKeyDZEKCJSAZLNWTI-FODKVSECSA-N
MW1641.93 g/mol
LogP15.47
Rot. Bonds17

About CID 158876913

CID 158876913 (PubChem CID 158876913) has the molecular formula C69H84BN11O13Y4-4 and a molecular weight of 1641.93 g/mol.

Molecular Properties

Compound NameCID 158876913
PubChem CID158876913
Molecular FormulaC69H84BN11O13Y4-4
Molecular Weight1641.93 g/mol
Exact Mass1641.26
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.N#C/C=C/c1cccc([N+](=O)[O-])c1O.N#CCCc1cccc(N[C-]=O)c1O.N#CCCc1cccc2n[c-]oc12.NCCCc1cccc2n[c-]oc12.O=Cc1cccc([N+](=O)[O-])c1O.[B]C(=O)NCCCc1cccc2n[c-]oc12.[Y].[Y].[Y].[Y]
InChIInChI=1S/C11H10BN2O2.C10H9N2O2.C10H11N2O.C10H7N2O.C9H6N2O3.C7H5NO4.6C2H6.4Y/c12-11(15)13-6-2-4-8-3-1-5-9-10(8)16-7-14-9;11-6-2-4-8-3-1-5-9(10(8)14)12-7-13;2*11-6-2-4-8-3-1-5-9-10(8)13-7-12-9;10-6-2-4-7-3-1-5-8(9(7)12)11(13)14;9-4-5-2-1-3-6(7(5)10)8(11)12;6*1-2;;;;/h1,3,5H,2,4,6H2,(H,13,15);1,3,5,14H,2,4H2,(H,12,13);1,3,5H,2,4,6,11H2;1,3,5H,2,4H2;1-5,12H;1-4,10H;6*1-2H3;;;;/q4*-1;;;;;;;;;;;;/b;;;;4-2+;;;;;;;;;;;
InChIKeyDZEKCJSAZLNWTI-FODKVSECSA-N
XLogP15.47
TPSA397.72 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001641.93
LogP ≤ 515.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158876913?
The IUPAC name of CID 158876913 (CID 158876913) is not available.
What is the SMILES notation for CID 158876913?
The canonical SMILES for CID 158876913 is CC.CC.CC.CC.CC.CC.N#C/C=C/c1cccc([N+](=O)[O-])c1O.N#CCCc1cccc(N[C-]=O)c1O.N#CCCc1cccc2n[c-]oc12.NCCCc1cccc2n[c-]oc12.O=Cc1cccc([N+](=O)[O-])c1O.[B]C(=O)NCCCc1cccc2n[c-]oc12.[Y].[Y].[Y].[Y].
What is the InChIKey of CID 158876913?
The InChIKey is DZEKCJSAZLNWTI-FODKVSECSA-N. The full InChI is InChI=1S/C11H10BN2O2.C10H9N2O2.C10H11N2O.C10H7N2O.C9H6N2O3.C7H5NO4.6C2H6.4Y/c12-11(15)13-6-2-4-8-3-1-5-9-10(8)16-7-14-9;11-6-2-4-8-3-1-5-9(10(8)14)12-7-13;2*11-6-2-4-8-3-1-5-9-10(8)13-7-12-9;10-6-2-4-7-3-1-5-8(9(7)12)11(13)14;9-4-5-2-1-3-6(7(5)10)8(11)12;6*1-2;;;;/h1,3,5H,2,4,6H2,(H,13,15);1,3,5,14H,2,4H2,(H,12,13);1,3,5H,2,4,6,11H2;1,3,5H,2,4H2;1-5,12H;1-4,10H;6*1-2H3;;;;/q4*-1;;;;;;;;;;;;/b;;;;4-2+;;;;;;;;;;;.
What are the key properties of CID 158876913?
CID 158876913 has a molecular weight of 1641.93 g/mol, XLogP of 15.47, 17 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158876913 is sourced from PubChem (CID 158876913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).