CID 158617986

C129H158BCl12Cs2F2N20O11S — CID 158617986

IUPAC—
SMILESCC(C)(C)c1ccccc1N.CC(C)(C)c1ccccc1N1CNC(=O)c2cc(Cl)c(Cl)nc21.CC(C)(C)c1ccccc1NCN.CC(C)(C)c1ccccc1NCNC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CC[C@H](C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1.C[C@H]1CC[C@H](C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(Cl)c(Cl)cc32)C1.C[C@H]1CC[C@H](C)NC1.Clc1ccc(Cl)c(Cl)n1.NS(=O)(=O)Cl.O=C=O.O=CO[O-].O[B]Oc1ccccc1F.[Cs+].[Cs+].[H-]
InChIInChI=1S/C30H34ClFN4.C24H30Cl2N4.C17H18Cl3N3O.C17H17Cl2N3O.C11H18N2.C10H15N.C7H15N.C6H5BFO2.C5H2Cl3N.CH2O3.CO2.ClH2NO2S.2Cs.H/c1-19-14-15-20(2)35(17-19)28-22-16-24(31)27(21-10-6-8-12-25(21)32)34-29(22)36(18-33-28)26-13-9-7-11-23(26)30(3,4)5;1-15-10-11-16(2)29(13-15)22-17-12-19(25)21(26)28-23(17)30(14-27-22)20-9-7-6-8-18(20)24(3,4)5;1-17(2,3)11-6-4-5-7-13(11)21-9-22-16(24)10-8-12(18)15(20)23-14(10)19;1-17(2,3)11-6-4-5-7-13(11)22-9-20-16(23)10-8-12(18)14(19)21-15(10)22;1-11(2,3)9-6-4-5-7-10(9)13-8-12;1-10(2,3)8-6-4-5-7-9(8)11;1-6-3-4-7(2)8-5-6;8-5-3-1-2-4-6(5)10-7-9;6-3-1-2-4(7)9-5(3)8;2-1-4-3;2-1-3;1-5(2,3)4;;;/h6-13,16,19-20H,14-15,17-18H2,1-5H3;6-9,12,15-16H,10-11,13-14H2,1-5H3;4-8,21H,9H2,1-3H3,(H,22,24);4-8H,9H2,1-3H3,(H,20,23);4-7,13H,8,12H2,1-3H3;4-7H,11H2,1-3H3;6-8H,3-5H2,1-2H3;1-4,9H;1-2H;1,3H;;(H2,2,3,4);;;/q;;;;;;;;;;;;2*+1;-1/p-1/t19-,20-;15-,16-;;;;;6-,7-;;;;;;;;/m00....0......../s1
InChIKeyRBUJSIMGIRMHRQ-ILJXJEJVSA-M
MW2936.93 g/mol
LogP25.59
Rot. Bonds13

About CID 158617986

CID 158617986 (PubChem CID 158617986) has the molecular formula C129H158BCl12Cs2F2N20O11S and a molecular weight of 2936.93 g/mol.

Molecular Properties

Compound NameCID 158617986
PubChem CID158617986
Molecular FormulaC129H158BCl12Cs2F2N20O11S
Molecular Weight2936.93 g/mol
Exact Mass2929.66
IUPAC Name—
SMILESCC(C)(C)c1ccccc1N.CC(C)(C)c1ccccc1N1CNC(=O)c2cc(Cl)c(Cl)nc21.CC(C)(C)c1ccccc1NCN.CC(C)(C)c1ccccc1NCNC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CC[C@H](C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1.C[C@H]1CC[C@H](C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(Cl)c(Cl)cc32)C1.C[C@H]1CC[C@H](C)NC1.Clc1ccc(Cl)c(Cl)n1.NS(=O)(=O)Cl.O=C=O.O=CO[O-].O[B]Oc1ccccc1F.[Cs+].[Cs+].[H-]
InChIInChI=1S/C30H34ClFN4.C24H30Cl2N4.C17H18Cl3N3O.C17H17Cl2N3O.C11H18N2.C10H15N.C7H15N.C6H5BFO2.C5H2Cl3N.CH2O3.CO2.ClH2NO2S.2Cs.H/c1-19-14-15-20(2)35(17-19)28-22-16-24(31)27(21-10-6-8-12-25(21)32)34-29(22)36(18-33-28)26-13-9-7-11-23(26)30(3,4)5;1-15-10-11-16(2)29(13-15)22-17-12-19(25)21(26)28-23(17)30(14-27-22)20-9-7-6-8-18(20)24(3,4)5;1-17(2,3)11-6-4-5-7-13(11)21-9-22-16(24)10-8-12(18)15(20)23-14(10)19;1-17(2,3)11-6-4-5-7-13(11)22-9-20-16(23)10-8-12(18)14(19)21-15(10)22;1-11(2,3)9-6-4-5-7-10(9)13-8-12;1-10(2,3)8-6-4-5-7-9(8)11;1-6-3-4-7(2)8-5-6;8-5-3-1-2-4-6(5)10-7-9;6-3-1-2-4(7)9-5(3)8;2-1-4-3;2-1-3;1-5(2,3)4;;;/h6-13,16,19-20H,14-15,17-18H2,1-5H3;6-9,12,15-16H,10-11,13-14H2,1-5H3;4-8,21H,9H2,1-3H3,(H,22,24);4-8H,9H2,1-3H3,(H,20,23);4-7,13H,8,12H2,1-3H3;4-7H,11H2,1-3H3;6-8H,3-5H2,1-2H3;1-4,9H;1-2H;1,3H;;(H2,2,3,4);;;/q;;;;;;;;;;;;2*+1;-1/p-1/t19-,20-;15-,16-;;;;;6-,7-;;;;;;;;/m00....0......../s1
InChIKeyRBUJSIMGIRMHRQ-ILJXJEJVSA-M
XLogP25.59
TPSA424.82 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds13
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002936.93
LogP ≤ 525.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 158617986 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 158617986?
The IUPAC name of CID 158617986 (CID 158617986) is not available.
What is the SMILES notation for CID 158617986?
The canonical SMILES for CID 158617986 is CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccc1N1CNC(=O)c2cc(Cl)c(Cl)nc21.CC(C)(C)c1ccccc1NCN.CC(C)(C)c1ccccc1NCNC(=O)c1cc(Cl)c(Cl)nc1Cl.C[C@H]1CC[C@H](C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc32)C1.C[C@H]1CC[C@H](C)N(C2=NCN(c3ccccc3C(C)(C)C)c3nc(Cl)c(Cl)cc32)C1.C[C@H]1CC[C@H](C)NC1.Clc1ccc(Cl)c(Cl)n1.NS(=O)(=O)Cl.O=C=O.O=CO[O-].O[B]Oc1ccccc1F.[Cs+].[Cs+].[H-].
What is the InChIKey of CID 158617986?
The InChIKey is RBUJSIMGIRMHRQ-ILJXJEJVSA-M. The full InChI is InChI=1S/C30H34ClFN4.C24H30Cl2N4.C17H18Cl3N3O.C17H17Cl2N3O.C11H18N2.C10H15N.C7H15N.C6H5BFO2.C5H2Cl3N.CH2O3.CO2.ClH2NO2S.2Cs.H/c1-19-14-15-20(2)35(17-19)28-22-16-24(31)27(21-10-6-8-12-25(21)32)34-29(22)36(18-33-28)26-13-9-7-11-23(26)30(3,4)5;1-15-10-11-16(2)29(13-15)22-17-12-19(25)21(26)28-23(17)30(14-27-22)20-9-7-6-8-18(20)24(3,4)5;1-17(2,3)11-6-4-5-7-13(11)21-9-22-16(24)10-8-12(18)15(20)23-14(10)19;1-17(2,3)11-6-4-5-7-13(11)22-9-20-16(23)10-8-12(18)14(19)21-15(10)22;1-11(2,3)9-6-4-5-7-10(9)13-8-12;1-10(2,3)8-6-4-5-7-9(8)11;1-6-3-4-7(2)8-5-6;8-5-3-1-2-4-6(5)10-7-9;6-3-1-2-4(7)9-5(3)8;2-1-4-3;2-1-3;1-5(2,3)4;;;/h6-13,16,19-20H,14-15,17-18H2,1-5H3;6-9,12,15-16H,10-11,13-14H2,1-5H3;4-8,21H,9H2,1-3H3,(H,22,24);4-8H,9H2,1-3H3,(H,20,23);4-7,13H,8,12H2,1-3H3;4-7H,11H2,1-3H3;6-8H,3-5H2,1-2H3;1-4,9H;1-2H;1,3H;;(H2,2,3,4);;;/q;;;;;;;;;;;;2*+1;-1/p-1/t19-,20-;15-,16-;;;;;6-,7-;;;;;;;;/m00....0......../s1.
What are the key properties of CID 158617986?
CID 158617986 has a molecular weight of 2936.93 g/mol, XLogP of 25.59, 13 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158617986 is sourced from PubChem (CID 158617986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).