CID 159391165

C51H82B2BrN10O4 — CID 159391165

IUPAC—
SMILESCCc1cc(N(CC)CC)ncc1B(O)O.CCc1cc(N(CC)CC)ncc1Br.CCc1cc(N(CC)CC)ncc1[B]OO.CCc1ccnc(N(CC)CC)c1.CCc1ccnc(N)c1
InChIInChI=1S/C11H18BN2O2.C11H19BN2O2.C11H17BrN2.C11H18N2.C7H10N2/c1-4-9-7-11(14(5-2)6-3)13-8-10(9)12-16-15;1-4-9-7-11(14(5-2)6-3)13-8-10(9)12(15)16;1-4-9-7-11(13-8-10(9)12)14(5-2)6-3;1-4-10-7-8-12-11(9-10)13(5-2)6-3;1-2-6-3-4-9-7(8)5-6/h7-8,15H,4-6H2,1-3H3;7-8,15-16H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;3-5H,2H2,1H3,(H2,8,9)
InChIKeyVCONAQRTVVEDNY-UHFFFAOYSA-N
MW1000.81 g/mol
LogP8.36
Rot. Bonds20

About CID 159391165

CID 159391165 (PubChem CID 159391165) has the molecular formula C51H82B2BrN10O4 and a molecular weight of 1000.81 g/mol.

Molecular Properties

Compound NameCID 159391165
PubChem CID159391165
Molecular FormulaC51H82B2BrN10O4
Molecular Weight1000.81 g/mol
Exact Mass999.59
IUPAC Name—
SMILESCCc1cc(N(CC)CC)ncc1B(O)O.CCc1cc(N(CC)CC)ncc1Br.CCc1cc(N(CC)CC)ncc1[B]OO.CCc1ccnc(N(CC)CC)c1.CCc1ccnc(N)c1
InChIInChI=1S/C11H18BN2O2.C11H19BN2O2.C11H17BrN2.C11H18N2.C7H10N2/c1-4-9-7-11(14(5-2)6-3)13-8-10(9)12-16-15;1-4-9-7-11(14(5-2)6-3)13-8-10(9)12(15)16;1-4-9-7-11(13-8-10(9)12)14(5-2)6-3;1-4-10-7-8-12-11(9-10)13(5-2)6-3;1-2-6-3-4-9-7(8)5-6/h7-8,15H,4-6H2,1-3H3;7-8,15-16H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;3-5H,2H2,1H3,(H2,8,9)
InChIKeyVCONAQRTVVEDNY-UHFFFAOYSA-N
XLogP8.36
TPSA173.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.81
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159391165?
The IUPAC name of CID 159391165 (CID 159391165) is not available.
What is the SMILES notation for CID 159391165?
The canonical SMILES for CID 159391165 is CCc1cc(N(CC)CC)ncc1B(O)O.CCc1cc(N(CC)CC)ncc1Br.CCc1cc(N(CC)CC)ncc1[B]OO.CCc1ccnc(N(CC)CC)c1.CCc1ccnc(N)c1.
What is the InChIKey of CID 159391165?
The InChIKey is VCONAQRTVVEDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN2O2.C11H19BN2O2.C11H17BrN2.C11H18N2.C7H10N2/c1-4-9-7-11(14(5-2)6-3)13-8-10(9)12-16-15;1-4-9-7-11(14(5-2)6-3)13-8-10(9)12(15)16;1-4-9-7-11(13-8-10(9)12)14(5-2)6-3;1-4-10-7-8-12-11(9-10)13(5-2)6-3;1-2-6-3-4-9-7(8)5-6/h7-8,15H,4-6H2,1-3H3;7-8,15-16H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;3-5H,2H2,1H3,(H2,8,9).
What are the key properties of CID 159391165?
CID 159391165 has a molecular weight of 1000.81 g/mol, XLogP of 8.36, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159391165 is sourced from PubChem (CID 159391165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).