CID 157321460

C54H49B3BrCl2N6O8 — CID 157321460

IUPAC—
SMILESCOc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1O.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCCl.ClCCCBr.[B][B][B]
InChIInChI=1S/C27H24ClN3O4.C24H19N3O4.C3H6BrCl.B3/c1-32-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-18(16-29)17-30-22-15-26(34-13-5-12-28)25(33-2)14-21(22)27;1-29-21-5-3-4-6-22(21)31-17-9-7-16(8-10-17)27-24-15(13-25)14-26-19-12-20(28)23(30-2)11-18(19)24;4-2-1-3-5;1-3-2/h3-4,6-11,14-15,17H,5,12-13H2,1-2H3,(H,30,31);3-12,14,28H,1-2H3,(H,26,27);1-3H2;
InChIKeyBZNSCAOTVMFWHI-UHFFFAOYSA-N
MW1093.27 g/mol
LogP12.90
Rot. Bonds18

About CID 157321460

CID 157321460 (PubChem CID 157321460) has the molecular formula C54H49B3BrCl2N6O8 and a molecular weight of 1093.27 g/mol.

Molecular Properties

Compound NameCID 157321460
PubChem CID157321460
Molecular FormulaC54H49B3BrCl2N6O8
Molecular Weight1093.27 g/mol
Exact Mass1091.25
IUPAC Name—
SMILESCOc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1O.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCCl.ClCCCBr.[B][B][B]
InChIInChI=1S/C27H24ClN3O4.C24H19N3O4.C3H6BrCl.B3/c1-32-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-18(16-29)17-30-22-15-26(34-13-5-12-28)25(33-2)14-21(22)27;1-29-21-5-3-4-6-22(21)31-17-9-7-16(8-10-17)27-24-15(13-25)14-26-19-12-20(28)23(30-2)11-18(19)24;4-2-1-3-5;1-3-2/h3-4,6-11,14-15,17H,5,12-13H2,1-2H3,(H,30,31);3-12,14,28H,1-2H3,(H,26,27);1-3H2;
InChIKeyBZNSCAOTVMFWHI-UHFFFAOYSA-N
XLogP12.90
TPSA182.26 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.27
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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6-methoxy-4-[4-(2-methoxyphenoxy)anilino]-7-methylquinoline-3-carbonitrile
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3-cyano-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-7-carboxylic acid
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7-[3-[(1,1-dihydroxythiolan-3-yl)-methylamino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
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CID 142026555
4-chloro-7-(3-chloropropoxy)-6-methoxyquinoline-3-carbonitrile;7-(3-chloropropoxy)-6-methoxy-4-[4-(1,2-thiazol-3-yloxy)anilino]quinoline-3-carbonitrile;4-(1,2-thiazol-3-yloxy)aniline
CID 161107350
7-[3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of CID 157321460?
The IUPAC name of CID 157321460 (CID 157321460) is not available.
What is the SMILES notation for CID 157321460?
The canonical SMILES for CID 157321460 is COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1O.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCCl.ClCCCBr.[B][B][B].
What is the InChIKey of CID 157321460?
The InChIKey is BZNSCAOTVMFWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4.C24H19N3O4.C3H6BrCl.B3/c1-32-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-18(16-29)17-30-22-15-26(34-13-5-12-28)25(33-2)14-21(22)27;1-29-21-5-3-4-6-22(21)31-17-9-7-16(8-10-17)27-24-15(13-25)14-26-19-12-20(28)23(30-2)11-18(19)24;4-2-1-3-5;1-3-2/h3-4,6-11,14-15,17H,5,12-13H2,1-2H3,(H,30,31);3-12,14,28H,1-2H3,(H,26,27);1-3H2;.
What are the key properties of CID 157321460?
CID 157321460 has a molecular weight of 1093.27 g/mol, XLogP of 12.90, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157321460 is sourced from PubChem (CID 157321460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).