CID 158498172

C62H106BFIN8NiO24 — CID 158498172

IUPAC—
SMILESC.C.C1CCOC1.CC.CC(C)(C)OC(=O)Nc1ccc(CCO)c(NC(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.F.I.Nc1ccc(CCO)c(N)c1.O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=[N+]([O-])c1ccc(CCO)c([N+](=O)[O-])c1.[B].[H][H].[H][H].[Ni]
InChIInChI=1S/C18H28N2O5.C10H18O5.C8H6N2O6.C8H8N2O5.C8H12N2O.C4H8O.C2H6O.C2H6.2CH4.B.FH.HI.Ni.2H2/c1-17(2,3)24-15(22)19-13-8-7-12(9-10-21)14(11-13)20-16(23)25-18(4,5)6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16;11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15;9-7-2-1-6(3-4-11)8(10)5-7;1-2-4-5-3-1;1-2-3;1-2;;;;;;;;/h7-8,11,21H,9-10H2,1-6H3,(H,19,22)(H,20,23);1-6H3;1-2,4H,3H2,(H,11,12);1-2,5,11H,3-4H2;1-2,5,11H,3-4,9-10H2;1-4H2;3H,2H2,1H3;1-2H3;2*1H4;;2*1H;;2*1H
InChIKeyBNZTYIBBKQSLPM-UHFFFAOYSA-N
MW1562.97 g/mol
LogP13.32
Rot. Bonds14

About CID 158498172

CID 158498172 (PubChem CID 158498172) has the molecular formula C62H106BFIN8NiO24 and a molecular weight of 1562.97 g/mol.

Molecular Properties

Compound NameCID 158498172
PubChem CID158498172
Molecular FormulaC62H106BFIN8NiO24
Molecular Weight1562.97 g/mol
Exact Mass1561.58
IUPAC Name—
SMILESC.C.C1CCOC1.CC.CC(C)(C)OC(=O)Nc1ccc(CCO)c(NC(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.F.I.Nc1ccc(CCO)c(N)c1.O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=[N+]([O-])c1ccc(CCO)c([N+](=O)[O-])c1.[B].[H][H].[H][H].[Ni]
InChIInChI=1S/C18H28N2O5.C10H18O5.C8H6N2O6.C8H8N2O5.C8H12N2O.C4H8O.C2H6O.C2H6.2CH4.B.FH.HI.Ni.2H2/c1-17(2,3)24-15(22)19-13-8-7-12(9-10-21)14(11-13)20-16(23)25-18(4,5)6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16;11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15;9-7-2-1-6(3-4-11)8(10)5-7;1-2-4-5-3-1;1-2-3;1-2;;;;;;;;/h7-8,11,21H,9-10H2,1-6H3,(H,19,22)(H,20,23);1-6H3;1-2,4H,3H2,(H,11,12);1-2,5,11H,3-4H2;1-2,5,11H,3-4,9-10H2;1-4H2;3H,2H2,1H3;1-2H3;2*1H4;;2*1H;;2*1H
InChIKeyBNZTYIBBKQSLPM-UHFFFAOYSA-N
XLogP13.32
TPSA490.54 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.97
LogP ≤ 513.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158498172?
The IUPAC name of CID 158498172 (CID 158498172) is not available.
What is the SMILES notation for CID 158498172?
The canonical SMILES for CID 158498172 is C.C.C1CCOC1.CC.CC(C)(C)OC(=O)Nc1ccc(CCO)c(NC(=O)OC(C)(C)C)c1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCO.F.I.Nc1ccc(CCO)c(N)c1.O=C(O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=[N+]([O-])c1ccc(CCO)c([N+](=O)[O-])c1.[B].[H][H].[H][H].[Ni].
What is the InChIKey of CID 158498172?
The InChIKey is BNZTYIBBKQSLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5.C10H18O5.C8H6N2O6.C8H8N2O5.C8H12N2O.C4H8O.C2H6O.C2H6.2CH4.B.FH.HI.Ni.2H2/c1-17(2,3)24-15(22)19-13-8-7-12(9-10-21)14(11-13)20-16(23)25-18(4,5)6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;11-8(12)3-5-1-2-6(9(13)14)4-7(5)10(15)16;11-4-3-6-1-2-7(9(12)13)5-8(6)10(14)15;9-7-2-1-6(3-4-11)8(10)5-7;1-2-4-5-3-1;1-2-3;1-2;;;;;;;;/h7-8,11,21H,9-10H2,1-6H3,(H,19,22)(H,20,23);1-6H3;1-2,4H,3H2,(H,11,12);1-2,5,11H,3-4H2;1-2,5,11H,3-4,9-10H2;1-4H2;3H,2H2,1H3;1-2H3;2*1H4;;2*1H;;2*1H.
What are the key properties of CID 158498172?
CID 158498172 has a molecular weight of 1562.97 g/mol, XLogP of 13.32, 14 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158498172 is sourced from PubChem (CID 158498172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).