CID 157446524

C88H83BClN24O5 — CID 157446524

IUPAC—
SMILESCC(C)(C)OC(=O)n1cc([B]O)cn1.CCCC.Clc1ccc2ncn(Cc3ccc4ncccc4c3)c2n1.Cn1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)n1.O.OCCn1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)n1.c1cnc2ccc(Cn3cnc4ccc(-c5ccn[nH]5)nc43)cc2c1
InChIInChI=1S/C21H18N6O.C20H16N6.C19H14N6.C16H11ClN4.C8H12BN2O3.C4H10.H2O/c28-11-10-27-9-7-19(25-27)18-5-6-20-21(24-18)26(14-23-20)13-15-3-4-17-16(12-15)2-1-8-22-17;1-25-10-8-18(24-25)17-6-7-19-20(23-17)26(13-22-19)12-14-4-5-16-15(11-14)3-2-9-21-16;1-2-14-10-13(3-4-15(14)20-8-1)11-25-12-21-18-6-5-16(23-19(18)25)17-7-9-22-24-17;17-15-6-5-14-16(20-15)21(10-19-14)9-11-3-4-13-12(8-11)2-1-7-18-13;1-8(2,3)14-7(12)11-5-6(9-13)4-10-11;1-3-4-2;/h1-9,12,14,28H,10-11,13H2;2-11,13H,12H2,1H3;1-10,12H,11H2,(H,22,24);1-8,10H,9H2;4-5,13H,1-3H3;3-4H2,1-2H3;1H2
InChIKeyQJNXBVTWULALAZ-UHFFFAOYSA-N
MW1603.06 g/mol
LogP14.30
Rot. Bonds15

About CID 157446524

CID 157446524 (PubChem CID 157446524) has the molecular formula C88H83BClN24O5 and a molecular weight of 1603.06 g/mol.

Molecular Properties

Compound NameCID 157446524
PubChem CID157446524
Molecular FormulaC88H83BClN24O5
Molecular Weight1603.06 g/mol
Exact Mass1601.68
IUPAC Name—
SMILESCC(C)(C)OC(=O)n1cc([B]O)cn1.CCCC.Clc1ccc2ncn(Cc3ccc4ncccc4c3)c2n1.Cn1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)n1.O.OCCn1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)n1.c1cnc2ccc(Cn3cnc4ccc(-c5ccn[nH]5)nc43)cc2c1
InChIInChI=1S/C21H18N6O.C20H16N6.C19H14N6.C16H11ClN4.C8H12BN2O3.C4H10.H2O/c28-11-10-27-9-7-19(25-27)18-5-6-20-21(24-18)26(14-23-20)13-15-3-4-17-16(12-15)2-1-8-22-17;1-25-10-8-18(24-25)17-6-7-19-20(23-17)26(13-22-19)12-14-4-5-16-15(11-14)3-2-9-21-16;1-2-14-10-13(3-4-15(14)20-8-1)11-25-12-21-18-6-5-16(23-19(18)25)17-7-9-22-24-17;17-15-6-5-14-16(20-15)21(10-19-14)9-11-3-4-13-12(8-11)2-1-7-18-13;1-8(2,3)14-7(12)11-5-6(9-13)4-10-11;1-3-4-2;/h1-9,12,14,28H,10-11,13H2;2-11,13H,12H2,1H3;1-10,12H,11H2,(H,22,24);1-8,10H,9H2;4-5,13H,1-3H3;3-4H2,1-2H3;1H2
InChIKeyQJNXBVTWULALAZ-UHFFFAOYSA-N
XLogP14.30
TPSA354.80 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.06
LogP ≤ 514.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157446524?
The IUPAC name of CID 157446524 (CID 157446524) is not available.
What is the SMILES notation for CID 157446524?
The canonical SMILES for CID 157446524 is CC(C)(C)OC(=O)n1cc([B]O)cn1.CCCC.Clc1ccc2ncn(Cc3ccc4ncccc4c3)c2n1.Cn1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)n1.O.OCCn1ccc(-c2ccc3ncn(Cc4ccc5ncccc5c4)c3n2)n1.c1cnc2ccc(Cn3cnc4ccc(-c5ccn[nH]5)nc43)cc2c1.
What is the InChIKey of CID 157446524?
The InChIKey is QJNXBVTWULALAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O.C20H16N6.C19H14N6.C16H11ClN4.C8H12BN2O3.C4H10.H2O/c28-11-10-27-9-7-19(25-27)18-5-6-20-21(24-18)26(14-23-20)13-15-3-4-17-16(12-15)2-1-8-22-17;1-25-10-8-18(24-25)17-6-7-19-20(23-17)26(13-22-19)12-14-4-5-16-15(11-14)3-2-9-21-16;1-2-14-10-13(3-4-15(14)20-8-1)11-25-12-21-18-6-5-16(23-19(18)25)17-7-9-22-24-17;17-15-6-5-14-16(20-15)21(10-19-14)9-11-3-4-13-12(8-11)2-1-7-18-13;1-8(2,3)14-7(12)11-5-6(9-13)4-10-11;1-3-4-2;/h1-9,12,14,28H,10-11,13H2;2-11,13H,12H2,1H3;1-10,12H,11H2,(H,22,24);1-8,10H,9H2;4-5,13H,1-3H3;3-4H2,1-2H3;1H2.
What are the key properties of CID 157446524?
CID 157446524 has a molecular weight of 1603.06 g/mol, XLogP of 14.30, 15 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157446524 is sourced from PubChem (CID 157446524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).