CID 157197129

C73H64BBrN11O8 — CID 157197129

IUPAC—
SMILESCC.CC.N#Cc1cc(-c2cccc(C(=O)Nc3ccccc3)c2)ccc1N.N#Cc1cc(-c2cccc(C(=O)O)c2)ccc1N.N#Cc1cc(Br)ccc1N.Nc1ncnc2ccc(-c3cccc(C(=O)Nc4ccccc4)c3)cc12.O=C(O)c1cccc(O[B]O)c1
InChIInChI=1S/C21H16N4O.C20H15N3O.C14H10N2O2.C7H6BO4.C7H5BrN2.2C2H6/c22-20-18-12-15(9-10-19(18)23-13-24-20)14-5-4-6-16(11-14)21(26)25-17-7-2-1-3-8-17;21-13-17-12-15(9-10-19(17)22)14-5-4-6-16(11-14)20(24)23-18-7-2-1-3-8-18;15-8-12-7-10(4-5-13(12)16)9-2-1-3-11(6-9)14(17)18;9-7(10)5-2-1-3-6(4-5)12-8-11;8-6-1-2-7(10)5(3-6)4-9;2*1-2/h1-13H,(H,25,26)(H2,22,23,24);1-12H,22H2,(H,23,24);1-7H,16H2,(H,17,18);1-4,11H,(H,9,10);1-3H,10H2;2*1-2H3
InChIKeyPXGCBMRQPRCRSB-UHFFFAOYSA-N
MW1314.10 g/mol
LogP14.94
Rot. Bonds11

About CID 157197129

CID 157197129 (PubChem CID 157197129) has the molecular formula C73H64BBrN11O8 and a molecular weight of 1314.10 g/mol.

Molecular Properties

Compound NameCID 157197129
PubChem CID157197129
Molecular FormulaC73H64BBrN11O8
Molecular Weight1314.10 g/mol
Exact Mass1312.42
IUPAC Name—
SMILESCC.CC.N#Cc1cc(-c2cccc(C(=O)Nc3ccccc3)c2)ccc1N.N#Cc1cc(-c2cccc(C(=O)O)c2)ccc1N.N#Cc1cc(Br)ccc1N.Nc1ncnc2ccc(-c3cccc(C(=O)Nc4ccccc4)c3)cc12.O=C(O)c1cccc(O[B]O)c1
InChIInChI=1S/C21H16N4O.C20H15N3O.C14H10N2O2.C7H6BO4.C7H5BrN2.2C2H6/c22-20-18-12-15(9-10-19(18)23-13-24-20)14-5-4-6-16(11-14)21(26)25-17-7-2-1-3-8-17;21-13-17-12-15(9-10-19(17)22)14-5-4-6-16(11-14)20(24)23-18-7-2-1-3-8-18;15-8-12-7-10(4-5-13(12)16)9-2-1-3-11(6-9)14(17)18;9-7(10)5-2-1-3-6(4-5)12-8-11;8-6-1-2-7(10)5(3-6)4-9;2*1-2/h1-13H,(H,25,26)(H2,22,23,24);1-12H,22H2,(H,23,24);1-7H,16H2,(H,17,18);1-4,11H,(H,9,10);1-3H,10H2;2*1-2H3
InChIKeyPXGCBMRQPRCRSB-UHFFFAOYSA-N
XLogP14.94
TPSA363.49 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001314.10
LogP ≤ 514.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(2,6-diphenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 158715160
2-amino-5-bromo-3-methoxybenzoic acid;2-amino-3-methoxybenzoic acid;N-[3-(4-amino-6-phenylquinazolin-8-yl)phenyl]prop-2-enamide
CID 160181045
N-[3-[(6-bromoquinazolin-4-yl)amino]propyl]-3-hydroxybenzamide
CID 86946163

Frequently Asked Questions

What is the IUPAC name of CID 157197129?
The IUPAC name of CID 157197129 (CID 157197129) is not available.
What is the SMILES notation for CID 157197129?
The canonical SMILES for CID 157197129 is CC.CC.N#Cc1cc(-c2cccc(C(=O)Nc3ccccc3)c2)ccc1N.N#Cc1cc(-c2cccc(C(=O)O)c2)ccc1N.N#Cc1cc(Br)ccc1N.Nc1ncnc2ccc(-c3cccc(C(=O)Nc4ccccc4)c3)cc12.O=C(O)c1cccc(O[B]O)c1.
What is the InChIKey of CID 157197129?
The InChIKey is PXGCBMRQPRCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O.C20H15N3O.C14H10N2O2.C7H6BO4.C7H5BrN2.2C2H6/c22-20-18-12-15(9-10-19(18)23-13-24-20)14-5-4-6-16(11-14)21(26)25-17-7-2-1-3-8-17;21-13-17-12-15(9-10-19(17)22)14-5-4-6-16(11-14)20(24)23-18-7-2-1-3-8-18;15-8-12-7-10(4-5-13(12)16)9-2-1-3-11(6-9)14(17)18;9-7(10)5-2-1-3-6(4-5)12-8-11;8-6-1-2-7(10)5(3-6)4-9;2*1-2/h1-13H,(H,25,26)(H2,22,23,24);1-12H,22H2,(H,23,24);1-7H,16H2,(H,17,18);1-4,11H,(H,9,10);1-3H,10H2;2*1-2H3.
What are the key properties of CID 157197129?
CID 157197129 has a molecular weight of 1314.10 g/mol, XLogP of 14.94, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157197129 is sourced from PubChem (CID 157197129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).