CID 157127913

C73H69BBr5IN8O5 — CID 157127913

IUPAC—
SMILESBrc1ccc(CN2CCOCC2)nc1.Brc1ccc(I)nc1.Cc1ccc(Br)c2ccccc12.Cc1ccc(O)c2ccccc12.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.Nc1ccc(Br)c2ccccc12.O=Cc1ccc(Br)cn1.[B]O
InChIInChI=1S/C20H21N3O.C11H9Br.C11H10O.C10H13BrN2O.C10H8BrN.C6H4BrNO.C5H3BrIN.BHO/c21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23;2*1-8-6-7-11(12)10-5-3-2-4-9(8)10;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-5-1-2-6(4-9)8-3-5;6-4-1-2-5(7)8-3-4;1-2/h1-8,13H,9-12,14,21H2;2-7H,1H3;2-7,12H,1H3;1-2,7H,3-6,8H2;1-6H,12H2;1-4H;1-3H;2H
InChIKeyISNFPJBJXTYSHO-UHFFFAOYSA-N
MW1675.64 g/mol
LogP18.11
Rot. Bonds6

About CID 157127913

CID 157127913 (PubChem CID 157127913) has the molecular formula C73H69BBr5IN8O5 and a molecular weight of 1675.64 g/mol.

Molecular Properties

Compound NameCID 157127913
PubChem CID157127913
Molecular FormulaC73H69BBr5IN8O5
Molecular Weight1675.64 g/mol
Exact Mass1670.04
IUPAC Name—
SMILESBrc1ccc(CN2CCOCC2)nc1.Brc1ccc(I)nc1.Cc1ccc(Br)c2ccccc12.Cc1ccc(O)c2ccccc12.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.Nc1ccc(Br)c2ccccc12.O=Cc1ccc(Br)cn1.[B]O
InChIInChI=1S/C20H21N3O.C11H9Br.C11H10O.C10H13BrN2O.C10H8BrN.C6H4BrNO.C5H3BrIN.BHO/c21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23;2*1-8-6-7-11(12)10-5-3-2-4-9(8)10;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-5-1-2-6(4-9)8-3-5;6-4-1-2-5(7)8-3-4;1-2/h1-8,13H,9-12,14,21H2;2-7H,1H3;2-7,12H,1H3;1-2,7H,3-6,8H2;1-6H,12H2;1-4H;1-3H;2H
InChIKeyISNFPJBJXTYSHO-UHFFFAOYSA-N
XLogP18.11
TPSA186.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001675.64
LogP ≤ 518.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 157127913?
The IUPAC name of CID 157127913 (CID 157127913) is not available.
What is the SMILES notation for CID 157127913?
The canonical SMILES for CID 157127913 is Brc1ccc(CN2CCOCC2)nc1.Brc1ccc(I)nc1.Cc1ccc(Br)c2ccccc12.Cc1ccc(O)c2ccccc12.Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.Nc1ccc(Br)c2ccccc12.O=Cc1ccc(Br)cn1.[B]O.
What is the InChIKey of CID 157127913?
The InChIKey is ISNFPJBJXTYSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C11H9Br.C11H10O.C10H13BrN2O.C10H8BrN.C6H4BrNO.C5H3BrIN.BHO/c21-20-8-7-17(18-3-1-2-4-19(18)20)15-5-6-16(22-13-15)14-23-9-11-24-12-10-23;2*1-8-6-7-11(12)10-5-3-2-4-9(8)10;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;11-9-5-6-10(12)8-4-2-1-3-7(8)9;7-5-1-2-6(4-9)8-3-5;6-4-1-2-5(7)8-3-4;1-2/h1-8,13H,9-12,14,21H2;2-7H,1H3;2-7,12H,1H3;1-2,7H,3-6,8H2;1-6H,12H2;1-4H;1-3H;2H.
What are the key properties of CID 157127913?
CID 157127913 has a molecular weight of 1675.64 g/mol, XLogP of 18.11, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157127913 is sourced from PubChem (CID 157127913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).