CID 158115917

C83H120BClFIN7O11 — CID 158115917

IUPAC—
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.COC1NC(=O)c2ccccc2C1OC.COc1c[nH]c(=O)c2ccccc12.COc1cnc(Cl)c2ccccc12.Cc1ccccc1C(=O)/N=C/N(C)C.Cc1ccccc1C(=O)O.Cc1ccccc1C(N)=O.F.I.O=c1[nH]ccc2ccccc12.[B]
InChIInChI=1S/C11H14N2O.C11H13NO3.C10H8ClNO.C10H9NO2.C9H7NO.C8H9NO.C8H8O2.7C2H6.2CH4.B.FH.HI/c1-9-6-4-5-7-10(9)11(14)12-8-13(2)3;1-14-9-7-5-3-4-6-8(7)10(13)12-11(9)15-2;1-13-9-6-12-10(11)8-5-3-2-4-7(8)9;1-13-9-6-11-10(12)8-5-3-2-4-7(8)9;11-9-8-4-2-1-3-7(8)5-6-10-9;2*1-6-4-2-3-5-7(6)8(9)10;7*1-2;;;;;/h4-8H,1-3H3;3-6,9,11H,1-2H3,(H,12,13);2-6H,1H3;2-6H,1H3,(H,11,12);1-6H,(H,10,11);2-5H,1H3,(H2,9,10);2-5H,1H3,(H,9,10);7*1-2H3;2*1H4;;2*1H/b12-8+;;;;;;;;;;;;;;;;;;
InChIKeyCJQUAHYXSHPCPF-AKKHHEAFSA-N
MW1584.08 g/mol
LogP20.41
Rot. Bonds8

About CID 158115917

CID 158115917 (PubChem CID 158115917) has the molecular formula C83H120BClFIN7O11 and a molecular weight of 1584.08 g/mol.

Molecular Properties

Compound NameCID 158115917
PubChem CID158115917
Molecular FormulaC83H120BClFIN7O11
Molecular Weight1584.08 g/mol
Exact Mass1582.79
IUPAC Name—
SMILESC.C.CC.CC.CC.CC.CC.CC.CC.COC1NC(=O)c2ccccc2C1OC.COc1c[nH]c(=O)c2ccccc12.COc1cnc(Cl)c2ccccc12.Cc1ccccc1C(=O)/N=C/N(C)C.Cc1ccccc1C(=O)O.Cc1ccccc1C(N)=O.F.I.O=c1[nH]ccc2ccccc12.[B]
InChIInChI=1S/C11H14N2O.C11H13NO3.C10H8ClNO.C10H9NO2.C9H7NO.C8H9NO.C8H8O2.7C2H6.2CH4.B.FH.HI/c1-9-6-4-5-7-10(9)11(14)12-8-13(2)3;1-14-9-7-5-3-4-6-8(7)10(13)12-11(9)15-2;1-13-9-6-12-10(11)8-5-3-2-4-7(8)9;1-13-9-6-11-10(12)8-5-3-2-4-7(8)9;11-9-8-4-2-1-3-7(8)5-6-10-9;2*1-6-4-2-3-5-7(6)8(9)10;7*1-2;;;;;/h4-8H,1-3H3;3-6,9,11H,1-2H3,(H,12,13);2-6H,1H3;2-6H,1H3,(H,11,12);1-6H,(H,10,11);2-5H,1H3,(H2,9,10);2-5H,1H3,(H,9,10);7*1-2H3;2*1H4;;2*1H/b12-8+;;;;;;;;;;;;;;;;;;
InChIKeyCJQUAHYXSHPCPF-AKKHHEAFSA-N
XLogP20.41
TPSA257.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.08
LogP ≤ 520.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158115917?
The IUPAC name of CID 158115917 (CID 158115917) is not available.
What is the SMILES notation for CID 158115917?
The canonical SMILES for CID 158115917 is C.C.CC.CC.CC.CC.CC.CC.CC.COC1NC(=O)c2ccccc2C1OC.COc1c[nH]c(=O)c2ccccc12.COc1cnc(Cl)c2ccccc12.Cc1ccccc1C(=O)/N=C/N(C)C.Cc1ccccc1C(=O)O.Cc1ccccc1C(N)=O.F.I.O=c1[nH]ccc2ccccc12.[B].
What is the InChIKey of CID 158115917?
The InChIKey is CJQUAHYXSHPCPF-AKKHHEAFSA-N. The full InChI is InChI=1S/C11H14N2O.C11H13NO3.C10H8ClNO.C10H9NO2.C9H7NO.C8H9NO.C8H8O2.7C2H6.2CH4.B.FH.HI/c1-9-6-4-5-7-10(9)11(14)12-8-13(2)3;1-14-9-7-5-3-4-6-8(7)10(13)12-11(9)15-2;1-13-9-6-12-10(11)8-5-3-2-4-7(8)9;1-13-9-6-11-10(12)8-5-3-2-4-7(8)9;11-9-8-4-2-1-3-7(8)5-6-10-9;2*1-6-4-2-3-5-7(6)8(9)10;7*1-2;;;;;/h4-8H,1-3H3;3-6,9,11H,1-2H3,(H,12,13);2-6H,1H3;2-6H,1H3,(H,11,12);1-6H,(H,10,11);2-5H,1H3,(H2,9,10);2-5H,1H3,(H,9,10);7*1-2H3;2*1H4;;2*1H/b12-8+;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158115917?
CID 158115917 has a molecular weight of 1584.08 g/mol, XLogP of 20.41, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158115917 is sourced from PubChem (CID 158115917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).