CID 160797789

C61H76BBr4ClN3Na2O11 — CID 160797789

IUPAC—
SMILESBrCC1CC1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.O=C(O)c1cc(Br)c2ccn(CC3CC3)c2c1.OCc1cc(Br)c2ccn(CC3CC3)c2c1.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H12BrNO2.C13H14BrNO.C11H9BrO2.C10H12O3.C5H9ClO2.C5H11NO.C4H7Br.B.2Na.2H/c14-11-5-9(13(16)17)6-12-10(11)3-4-15(12)7-8-1-2-8;14-12-5-10(8-16)6-13-11(12)3-4-15(13)7-9-1-2-9;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;5-3-4-1-2-4;;;;;/h3-6,8H,1-2,7H2,(H,16,17);3-6,9,16H,1-2,7-8H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;4H,1-3H2;;;;;/q;;;;;;;;2*+1;2*-1
InChIKeyDRTRBXDBINKXFD-UHFFFAOYSA-N
MW1439.15 g/mol
LogP8.73
Rot. Bonds13

About CID 160797789

CID 160797789 (PubChem CID 160797789) has the molecular formula C61H76BBr4ClN3Na2O11 and a molecular weight of 1439.15 g/mol.

Molecular Properties

Compound NameCID 160797789
PubChem CID160797789
Molecular FormulaC61H76BBr4ClN3Na2O11
Molecular Weight1439.15 g/mol
Exact Mass1434.18
IUPAC Name—
SMILESBrCC1CC1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.O=C(O)c1cc(Br)c2ccn(CC3CC3)c2c1.OCc1cc(Br)c2ccn(CC3CC3)c2c1.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H12BrNO2.C13H14BrNO.C11H9BrO2.C10H12O3.C5H9ClO2.C5H11NO.C4H7Br.B.2Na.2H/c14-11-5-9(13(16)17)6-12-10(11)3-4-15(12)7-8-1-2-8;14-12-5-10(8-16)6-13-11(12)3-4-15(13)7-9-1-2-9;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;5-3-4-1-2-4;;;;;/h3-6,8H,1-2,7H2,(H,16,17);3-6,9,16H,1-2,7-8H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;4H,1-3H2;;;;;/q;;;;;;;;2*+1;2*-1
InChIKeyDRTRBXDBINKXFD-UHFFFAOYSA-N
XLogP8.73
TPSA178.99 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001439.15
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160797789?
The IUPAC name of CID 160797789 (CID 160797789) is not available.
What is the SMILES notation for CID 160797789?
The canonical SMILES for CID 160797789 is BrCC1CC1.CC(C)COC(=O)Cl.CCOC(=O)Cc1ccccc1O.CN1CCOCC1.COC(=O)c1cc(Br)c2c(c1)CC=C2.O=C(O)c1cc(Br)c2ccn(CC3CC3)c2c1.OCc1cc(Br)c2ccn(CC3CC3)c2c1.[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 160797789?
The InChIKey is DRTRBXDBINKXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2.C13H14BrNO.C11H9BrO2.C10H12O3.C5H9ClO2.C5H11NO.C4H7Br.B.2Na.2H/c14-11-5-9(13(16)17)6-12-10(11)3-4-15(12)7-8-1-2-8;14-12-5-10(8-16)6-13-11(12)3-4-15(13)7-9-1-2-9;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-2-13-10(12)7-8-5-3-4-6-9(8)11;1-4(2)3-8-5(6)7;1-6-2-4-7-5-3-6;5-3-4-1-2-4;;;;;/h3-6,8H,1-2,7H2,(H,16,17);3-6,9,16H,1-2,7-8H2;2,4-6H,3H2,1H3;3-6,11H,2,7H2,1H3;4H,3H2,1-2H3;2-5H2,1H3;4H,1-3H2;;;;;/q;;;;;;;;2*+1;2*-1.
What are the key properties of CID 160797789?
CID 160797789 has a molecular weight of 1439.15 g/mol, XLogP of 8.73, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160797789 is sourced from PubChem (CID 160797789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).