CID 158076497

C53H75BBrIN9O4 — CID 158076497

IUPAC—
SMILESC.C.C.C.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Nc1cc(-c2c[nH]c3ncccc23)c2ccccc2n1.Nc1cc(Br)c2ccccc2n1
InChIInChI=1S/C16H12N4.C12H13IN2O2.C9H7BrN2.C6H12BO2.C6H15N.4CH4/c17-15-8-12(10-4-1-2-6-14(10)20-15)13-9-19-16-11(13)5-3-7-18-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;;;;/h1-9H,(H2,17,20)(H,18,19);4-7H,1-3H3;1-5H,(H2,11,12);1-4H3;4-6H2,1-3H3;4*1H4
InChIKeyFNYZNFUDJYNVRW-UHFFFAOYSA-N
MW1119.86 g/mol
LogP14.38
Rot. Bonds4

About CID 158076497

CID 158076497 (PubChem CID 158076497) has the molecular formula C53H75BBrIN9O4 and a molecular weight of 1119.86 g/mol.

Molecular Properties

Compound NameCID 158076497
PubChem CID158076497
Molecular FormulaC53H75BBrIN9O4
Molecular Weight1119.86 g/mol
Exact Mass1118.43
IUPAC Name—
SMILESC.C.C.C.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Nc1cc(-c2c[nH]c3ncccc23)c2ccccc2n1.Nc1cc(Br)c2ccccc2n1
InChIInChI=1S/C16H12N4.C12H13IN2O2.C9H7BrN2.C6H12BO2.C6H15N.4CH4/c17-15-8-12(10-4-1-2-6-14(10)20-15)13-9-19-16-11(13)5-3-7-18-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;;;;/h1-9H,(H2,17,20)(H,18,19);4-7H,1-3H3;1-5H,(H2,11,12);1-4H3;4-6H2,1-3H3;4*1H4
InChIKeyFNYZNFUDJYNVRW-UHFFFAOYSA-N
XLogP14.38
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.86
LogP ≤ 514.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 158076497?
The IUPAC name of CID 158076497 (CID 158076497) is not available.
What is the SMILES notation for CID 158076497?
The canonical SMILES for CID 158076497 is C.C.C.C.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Nc1cc(-c2c[nH]c3ncccc23)c2ccccc2n1.Nc1cc(Br)c2ccccc2n1.
What is the InChIKey of CID 158076497?
The InChIKey is FNYZNFUDJYNVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4.C12H13IN2O2.C9H7BrN2.C6H12BO2.C6H15N.4CH4/c17-15-8-12(10-4-1-2-6-14(10)20-15)13-9-19-16-11(13)5-3-7-18-16;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;10-7-5-9(11)12-8-4-2-1-3-6(7)8;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;;;;/h1-9H,(H2,17,20)(H,18,19);4-7H,1-3H3;1-5H,(H2,11,12);1-4H3;4-6H2,1-3H3;4*1H4.
What are the key properties of CID 158076497?
CID 158076497 has a molecular weight of 1119.86 g/mol, XLogP of 14.38, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158076497 is sourced from PubChem (CID 158076497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).