CID 159243282

C96H116B3BrN18O11 — CID 159243282

IUPAC—
SMILESC.C.C.C.C.CB(O)N1CCC(c2cnc3nc(-c4ccc(COc5ccccc5)cc4)[nH]c3c2)CC1.Nc1cc(C2CCN([B]C=O)CC2)cnc1N.Nc1ncc(Br)cc1[N+](=O)[O-].Nc1ncc(C2=CCN([B]C=O)CC2)cc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1.c1ccc(OCc2ccc(-c3nc4ncc(C5CCCCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C25H27BN4O2.C25H25N3O.C14H12O2.C11H12BN4O3.C11H16BN4O.C5H4BrN3O2.5CH4/c1-26(31)30-13-11-19(12-14-30)21-15-23-25(27-16-21)29-24(28-23)20-9-7-18(8-10-20)17-32-22-5-3-2-4-6-22;1-3-7-19(8-4-1)21-15-23-25(26-16-21)28-24(27-23)20-13-11-18(12-14-20)17-29-22-9-5-2-6-10-22;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;13-11-10(16(18)19)5-9(6-14-11)8-1-3-15(4-2-8)12-7-17;13-10-5-9(6-15-11(10)14)8-1-3-16(4-2-8)12-7-17;6-3-1-4(9(10)11)5(7)8-2-3;;;;;/h2-10,15-16,19,31H,11-14,17H2,1H3,(H,27,28,29);2,5-6,9-16,19H,1,3-4,7-8,17H2,(H,26,27,28);1-10H,11H2;1,5-7H,2-4H2,(H2,13,14);5-8H,1-4,13H2,(H2,14,15);1-2H,(H2,7,8);5*1H4
InChIKeyKDOWIENXPVVOGD-UHFFFAOYSA-N
MW1810.44 g/mol
LogP19.04
Rot. Bonds23

About CID 159243282

CID 159243282 (PubChem CID 159243282) has the molecular formula C96H116B3BrN18O11 and a molecular weight of 1810.44 g/mol.

Molecular Properties

Compound NameCID 159243282
PubChem CID159243282
Molecular FormulaC96H116B3BrN18O11
Molecular Weight1810.44 g/mol
Exact Mass1808.85
IUPAC Name—
SMILESC.C.C.C.C.CB(O)N1CCC(c2cnc3nc(-c4ccc(COc5ccccc5)cc4)[nH]c3c2)CC1.Nc1cc(C2CCN([B]C=O)CC2)cnc1N.Nc1ncc(Br)cc1[N+](=O)[O-].Nc1ncc(C2=CCN([B]C=O)CC2)cc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1.c1ccc(OCc2ccc(-c3nc4ncc(C5CCCCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C25H27BN4O2.C25H25N3O.C14H12O2.C11H12BN4O3.C11H16BN4O.C5H4BrN3O2.5CH4/c1-26(31)30-13-11-19(12-14-30)21-15-23-25(27-16-21)29-24(28-23)20-9-7-18(8-10-20)17-32-22-5-3-2-4-6-22;1-3-7-19(8-4-1)21-15-23-25(26-16-21)28-24(27-23)20-13-11-18(12-14-20)17-29-22-9-5-2-6-10-22;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;13-11-10(16(18)19)5-9(6-14-11)8-1-3-15(4-2-8)12-7-17;13-10-5-9(6-15-11(10)14)8-1-3-16(4-2-8)12-7-17;6-3-1-4(9(10)11)5(7)8-2-3;;;;;/h2-10,15-16,19,31H,11-14,17H2,1H3,(H,27,28,29);2,5-6,9-16,19H,1,3-4,7-8,17H2,(H,26,27,28);1-10H,11H2;1,5-7H,2-4H2,(H2,13,14);5-8H,1-4,13H2,(H2,14,15);1-2H,(H2,7,8);5*1H4
InChIKeyKDOWIENXPVVOGD-UHFFFAOYSA-N
XLogP19.04
TPSA421.02 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001810.44
LogP ≤ 519.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159243282?
The IUPAC name of CID 159243282 (CID 159243282) is not available.
What is the SMILES notation for CID 159243282?
The canonical SMILES for CID 159243282 is C.C.C.C.C.CB(O)N1CCC(c2cnc3nc(-c4ccc(COc5ccccc5)cc4)[nH]c3c2)CC1.Nc1cc(C2CCN([B]C=O)CC2)cnc1N.Nc1ncc(Br)cc1[N+](=O)[O-].Nc1ncc(C2=CCN([B]C=O)CC2)cc1[N+](=O)[O-].O=Cc1ccc(COc2ccccc2)cc1.c1ccc(OCc2ccc(-c3nc4ncc(C5CCCCC5)cc4[nH]3)cc2)cc1.
What is the InChIKey of CID 159243282?
The InChIKey is KDOWIENXPVVOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN4O2.C25H25N3O.C14H12O2.C11H12BN4O3.C11H16BN4O.C5H4BrN3O2.5CH4/c1-26(31)30-13-11-19(12-14-30)21-15-23-25(27-16-21)29-24(28-23)20-9-7-18(8-10-20)17-32-22-5-3-2-4-6-22;1-3-7-19(8-4-1)21-15-23-25(26-16-21)28-24(27-23)20-13-11-18(12-14-20)17-29-22-9-5-2-6-10-22;15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;13-11-10(16(18)19)5-9(6-14-11)8-1-3-15(4-2-8)12-7-17;13-10-5-9(6-15-11(10)14)8-1-3-16(4-2-8)12-7-17;6-3-1-4(9(10)11)5(7)8-2-3;;;;;/h2-10,15-16,19,31H,11-14,17H2,1H3,(H,27,28,29);2,5-6,9-16,19H,1,3-4,7-8,17H2,(H,26,27,28);1-10H,11H2;1,5-7H,2-4H2,(H2,13,14);5-8H,1-4,13H2,(H2,14,15);1-2H,(H2,7,8);5*1H4.
What are the key properties of CID 159243282?
CID 159243282 has a molecular weight of 1810.44 g/mol, XLogP of 19.04, 23 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159243282 is sourced from PubChem (CID 159243282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).