CID 162040260

C73H85B2BrCl2F2K3N15O8P — CID 162040260

IUPAC—
SMILESC.CN(C)CCCn1cc(-c2cncc(-c3ccnc(-c4ccccc4F)c3)c2)cn1.CN(C)CCCn1cc(-c2cncc(-c3ccnc(Cl)c3)c2)cn1.CN(C)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(-c2cncc(Br)c2)ccn1.O=[P+]([O-])O[O-].O[B]Oc1ccccc1F.[K+].[K][K]
InChIInChI=1S/C24H24FN5.C18H20ClN5.C14H26BN3O2.C10H6BrClN2.C6H5BFO2.CH4.3K.HO4P/c1-29(2)10-5-11-30-17-21(16-28-30)20-12-19(14-26-15-20)18-8-9-27-24(13-18)22-6-3-4-7-23(22)25;1-23(2)6-3-7-24-13-17(12-22-24)16-8-15(10-20-11-16)14-4-5-21-18(19)9-14;1-13(2)14(3,4)20-15(19-13)12-10-16-18(11-12)9-7-8-17(5)6;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-5-3-1-2-4-6(5)10-7-9;;;;;1-4-5(2)3/h3-4,6-9,12-17H,5,10-11H2,1-2H3;4-5,8-13H,3,6-7H2,1-2H3;10-11H,7-9H2,1-6H3;1-6H;1-4,9H;1H4;;;;1H/q;;;;;;;;+1;/p-1
InChIKeyHFYJEWDIGRWPOB-UHFFFAOYSA-M
MW1659.28 g/mol
LogP8.98
Rot. Bonds22

About CID 162040260

CID 162040260 (PubChem CID 162040260) has the molecular formula C73H85B2BrCl2F2K3N15O8P and a molecular weight of 1659.28 g/mol.

Molecular Properties

Compound NameCID 162040260
PubChem CID162040260
Molecular FormulaC73H85B2BrCl2F2K3N15O8P
Molecular Weight1659.28 g/mol
Exact Mass1656.41
IUPAC Name—
SMILESC.CN(C)CCCn1cc(-c2cncc(-c3ccnc(-c4ccccc4F)c3)c2)cn1.CN(C)CCCn1cc(-c2cncc(-c3ccnc(Cl)c3)c2)cn1.CN(C)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(-c2cncc(Br)c2)ccn1.O=[P+]([O-])O[O-].O[B]Oc1ccccc1F.[K+].[K][K]
InChIInChI=1S/C24H24FN5.C18H20ClN5.C14H26BN3O2.C10H6BrClN2.C6H5BFO2.CH4.3K.HO4P/c1-29(2)10-5-11-30-17-21(16-28-30)20-12-19(14-26-15-20)18-8-9-27-24(13-18)22-6-3-4-7-23(22)25;1-23(2)6-3-7-24-13-17(12-22-24)16-8-15(10-20-11-16)14-4-5-21-18(19)9-14;1-13(2)14(3,4)20-15(19-13)12-10-16-18(11-12)9-7-8-17(5)6;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-5-3-1-2-4-6(5)10-7-9;;;;;1-4-5(2)3/h3-4,6-9,12-17H,5,10-11H2,1-2H3;4-5,8-13H,3,6-7H2,1-2H3;10-11H,7-9H2,1-6H3;1-6H;1-4,9H;1H4;;;;1H/q;;;;;;;;+1;/p-1
InChIKeyHFYJEWDIGRWPOB-UHFFFAOYSA-M
XLogP8.98
TPSA260.86 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.28
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze CID 162040260 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 162040260?
The IUPAC name of CID 162040260 (CID 162040260) is not available.
What is the SMILES notation for CID 162040260?
The canonical SMILES for CID 162040260 is C.CN(C)CCCn1cc(-c2cncc(-c3ccnc(-c4ccccc4F)c3)c2)cn1.CN(C)CCCn1cc(-c2cncc(-c3ccnc(Cl)c3)c2)cn1.CN(C)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1cc(-c2cncc(Br)c2)ccn1.O=[P+]([O-])O[O-].O[B]Oc1ccccc1F.[K+].[K][K].
What is the InChIKey of CID 162040260?
The InChIKey is HFYJEWDIGRWPOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H24FN5.C18H20ClN5.C14H26BN3O2.C10H6BrClN2.C6H5BFO2.CH4.3K.HO4P/c1-29(2)10-5-11-30-17-21(16-28-30)20-12-19(14-26-15-20)18-8-9-27-24(13-18)22-6-3-4-7-23(22)25;1-23(2)6-3-7-24-13-17(12-22-24)16-8-15(10-20-11-16)14-4-5-21-18(19)9-14;1-13(2)14(3,4)20-15(19-13)12-10-16-18(11-12)9-7-8-17(5)6;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-5-3-1-2-4-6(5)10-7-9;;;;;1-4-5(2)3/h3-4,6-9,12-17H,5,10-11H2,1-2H3;4-5,8-13H,3,6-7H2,1-2H3;10-11H,7-9H2,1-6H3;1-6H;1-4,9H;1H4;;;;1H/q;;;;;;;;+1;/p-1.
What are the key properties of CID 162040260?
CID 162040260 has a molecular weight of 1659.28 g/mol, XLogP of 8.98, 22 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162040260 is sourced from PubChem (CID 162040260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).