CID 158378732

C49H59BBrIN9O4 — CID 158378732

IUPAC—
SMILESCC(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/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
InChIKeyQXZJBRLZFDALFG-UHFFFAOYSA-N
MW1055.69 g/mol
LogP11.84
Rot. Bonds4

About CID 158378732

CID 158378732 (PubChem CID 158378732) has the molecular formula C49H59BBrIN9O4 and a molecular weight of 1055.69 g/mol.

Molecular Properties

Compound NameCID 158378732
PubChem CID158378732
Molecular FormulaC49H59BBrIN9O4
Molecular Weight1055.69 g/mol
Exact Mass1054.30
IUPAC Name—
SMILESCC(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/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
InChIKeyQXZJBRLZFDALFG-UHFFFAOYSA-N
XLogP11.84
TPSA172.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.69
LogP ≤ 511.84
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 158378732?
The IUPAC name of CID 158378732 (CID 158378732) is not available.
What is the SMILES notation for CID 158378732?
The canonical SMILES for CID 158378732 is 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 158378732?
The InChIKey is QXZJBRLZFDALFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4.C12H13IN2O2.C9H7BrN2.C6H12BO2.C6H15N/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.
What are the key properties of CID 158378732?
CID 158378732 has a molecular weight of 1055.69 g/mol, XLogP of 11.84, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158378732 is sourced from PubChem (CID 158378732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).