CID 160863290

C62H55BBrCl3F3N24S — CID 160863290

IUPAC—
SMILESCc1ccc(N)cc1.Cc1cn2cccnc2n1.Cc1nc2ncccn2c1-c1cncc(Cl)n1.Cc1nc2ncccn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ncccn2c1Br.Cc1nc2ncccn2c1C.Clc1cncc(Cl)n1.[B]=NS
InChIInChI=1S/C18H13F3N6.C11H8ClN5.C8H9N3.C7H6BrN3.C7H7N3.C7H9N.C4H2Cl2N2.BHNS/c1-11-16(27-8-2-7-23-17(27)24-11)14-9-22-10-15(26-14)25-13-5-3-12(4-6-13)18(19,20)21;1-7-10(8-5-13-6-9(12)16-8)17-4-2-3-14-11(17)15-7;1-6-7(2)11-5-3-4-9-8(11)10-6;1-5-6(8)11-4-2-3-9-7(11)10-5;1-6-5-10-4-2-3-8-7(10)9-6;1-6-2-4-7(8)5-3-6;5-3-1-7-2-4(6)8-3;1-2-3/h2-10H,1H3,(H,25,26);2-6H,1H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3;2-5H,8H2,1H3;1-2H;3H
InChIKeyIBIATQMDJFVHQP-UHFFFAOYSA-N
MW1422.43 g/mol
LogP14.13
Rot. Bonds4

About CID 160863290

CID 160863290 (PubChem CID 160863290) has the molecular formula C62H55BBrCl3F3N24S and a molecular weight of 1422.43 g/mol.

Molecular Properties

Compound NameCID 160863290
PubChem CID160863290
Molecular FormulaC62H55BBrCl3F3N24S
Molecular Weight1422.43 g/mol
Exact Mass1419.31
IUPAC Name—
SMILESCc1ccc(N)cc1.Cc1cn2cccnc2n1.Cc1nc2ncccn2c1-c1cncc(Cl)n1.Cc1nc2ncccn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ncccn2c1Br.Cc1nc2ncccn2c1C.Clc1cncc(Cl)n1.[B]=NS
InChIInChI=1S/C18H13F3N6.C11H8ClN5.C8H9N3.C7H6BrN3.C7H7N3.C7H9N.C4H2Cl2N2.BHNS/c1-11-16(27-8-2-7-23-17(27)24-11)14-9-22-10-15(26-14)25-13-5-3-12(4-6-13)18(19,20)21;1-7-10(8-5-13-6-9(12)16-8)17-4-2-3-14-11(17)15-7;1-6-7(2)11-5-3-4-9-8(11)10-6;1-5-6(8)11-4-2-3-9-7(11)10-5;1-6-5-10-4-2-3-8-7(10)9-6;1-6-2-4-7(8)5-3-6;5-3-1-7-2-4(6)8-3;1-2-3/h2-10H,1H3,(H,25,26);2-6H,1H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3;2-5H,8H2,1H3;1-2H;3H
InChIKeyIBIATQMDJFVHQP-UHFFFAOYSA-N
XLogP14.13
TPSA278.70 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds4
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.43
LogP ≤ 514.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 160863290 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 160863290?
The IUPAC name of CID 160863290 (CID 160863290) is not available.
What is the SMILES notation for CID 160863290?
The canonical SMILES for CID 160863290 is Cc1ccc(N)cc1.Cc1cn2cccnc2n1.Cc1nc2ncccn2c1-c1cncc(Cl)n1.Cc1nc2ncccn2c1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Cc1nc2ncccn2c1Br.Cc1nc2ncccn2c1C.Clc1cncc(Cl)n1.[B]=NS.
What is the InChIKey of CID 160863290?
The InChIKey is IBIATQMDJFVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6.C11H8ClN5.C8H9N3.C7H6BrN3.C7H7N3.C7H9N.C4H2Cl2N2.BHNS/c1-11-16(27-8-2-7-23-17(27)24-11)14-9-22-10-15(26-14)25-13-5-3-12(4-6-13)18(19,20)21;1-7-10(8-5-13-6-9(12)16-8)17-4-2-3-14-11(17)15-7;1-6-7(2)11-5-3-4-9-8(11)10-6;1-5-6(8)11-4-2-3-9-7(11)10-5;1-6-5-10-4-2-3-8-7(10)9-6;1-6-2-4-7(8)5-3-6;5-3-1-7-2-4(6)8-3;1-2-3/h2-10H,1H3,(H,25,26);2-6H,1H3;3-5H,1-2H3;2-4H,1H3;2-5H,1H3;2-5H,8H2,1H3;1-2H;3H.
What are the key properties of CID 160863290?
CID 160863290 has a molecular weight of 1422.43 g/mol, XLogP of 14.13, 4 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160863290 is sourced from PubChem (CID 160863290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).