CID 158146451

C114H124B2BrCl2F6K3N20O14P — CID 158146451

IUPAC—
SMILESC=C.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(Cl)c4)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.Clc1cc(-c2cncc(Br)c2)ccn1.O=[P+]([O-])O[O-].O[B]Oc1cc(F)ccc1F.[K+].[K][K]
InChIInChI=1S/C29H29F2N5O2.C25H23F2N5.C23H26ClN5O2.C19H32BN3O4.C10H6BrClN2.C6H4BF2O2.C2H4.3K.HO4P/c1-29(2,3)38-28(37)35-10-7-24(8-11-35)36-18-22(17-34-36)21-12-20(15-32-16-21)19-6-9-33-27(13-19)25-14-23(30)4-5-26(25)31;1-31-8-5-22(6-9-31)32-16-20(15-30-32)19-10-18(13-28-14-19)17-4-7-29-25(11-17)23-12-21(26)2-3-24(23)27;1-23(2,3)31-22(30)28-8-5-20(6-9-28)29-15-19(14-27-29)18-10-17(12-25-13-18)16-4-7-26-21(24)11-16;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-4-1-2-5(9)6(3-4)11-7-10;1-2;;;;1-4-5(2)3/h4-6,9,12-18,24H,7-8,10-11H2,1-3H3;2-4,7,10-16,22H,5-6,8-9H2,1H3;4,7,10-15,20H,5-6,8-9H2,1-3H3;12-13,15H,8-11H2,1-7H3;1-6H;1-3,10H;1-2H2;;;;1H/q;;;;;;;;;+1;/p-1
InChIKeyJZULUHWCDHJQAB-UHFFFAOYSA-M
MW2433.06 g/mol
LogP19.50
Rot. Bonds17

About CID 158146451

CID 158146451 (PubChem CID 158146451) has the molecular formula C114H124B2BrCl2F6K3N20O14P and a molecular weight of 2433.06 g/mol.

Molecular Properties

Compound NameCID 158146451
PubChem CID158146451
Molecular FormulaC114H124B2BrCl2F6K3N20O14P
Molecular Weight2433.06 g/mol
Exact Mass2429.69
IUPAC Name—
SMILESC=C.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(Cl)c4)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.Clc1cc(-c2cncc(Br)c2)ccn1.O=[P+]([O-])O[O-].O[B]Oc1cc(F)ccc1F.[K+].[K][K]
InChIInChI=1S/C29H29F2N5O2.C25H23F2N5.C23H26ClN5O2.C19H32BN3O4.C10H6BrClN2.C6H4BF2O2.C2H4.3K.HO4P/c1-29(2,3)38-28(37)35-10-7-24(8-11-35)36-18-22(17-34-36)21-12-20(15-32-16-21)19-6-9-33-27(13-19)25-14-23(30)4-5-26(25)31;1-31-8-5-22(6-9-31)32-16-20(15-30-32)19-10-18(13-28-14-19)17-4-7-29-25(11-17)23-12-21(26)2-3-24(23)27;1-23(2,3)31-22(30)28-8-5-20(6-9-28)29-15-19(14-27-29)18-10-17(12-25-13-18)16-4-7-26-21(24)11-16;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-4-1-2-5(9)6(3-4)11-7-10;1-2;;;;1-4-5(2)3/h4-6,9,12-18,24H,7-8,10-11H2,1-3H3;2-4,7,10-16,22H,5-6,8-9H2,1H3;4,7,10-15,20H,5-6,8-9H2,1-3H3;12-13,15H,8-11H2,1-7H3;1-6H;1-3,10H;1-2H2;;;;1H/q;;;;;;;;;+1;/p-1
InChIKeyJZULUHWCDHJQAB-UHFFFAOYSA-M
XLogP19.50
TPSA386.60 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002433.06
LogP ≤ 519.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 157811830
CID 157811830
CID 158851545
CID 158851545
Potassium;3-bromo-5-iodopyridine;tert-butyl 4-[4-(5-bromo-3-pyridinyl)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[5-[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;2-(5-chloro-2-fluorophenyl)-4-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-pyridinyl]pyridine;2-(5-chloro-2-fluorophenyl)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]pyridine;[2-(5-chloro-2-fluorophenyl)-4-pyridinyl]boronic acid;ethene;oxido-oxidooxy-oxophosphanium;potassiopotassium
CID 159889555
CID 160772431
CID 160772431
CID 162040260
CID 162040260

Frequently Asked Questions

What is the IUPAC name of CID 158146451?
The IUPAC name of CID 158146451 (CID 158146451) is not available.
What is the SMILES notation for CID 158146451?
The canonical SMILES for CID 158146451 is C=C.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(Cl)c4)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CN1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.Clc1cc(-c2cncc(Br)c2)ccn1.O=[P+]([O-])O[O-].O[B]Oc1cc(F)ccc1F.[K+].[K][K].
What is the InChIKey of CID 158146451?
The InChIKey is JZULUHWCDHJQAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29F2N5O2.C25H23F2N5.C23H26ClN5O2.C19H32BN3O4.C10H6BrClN2.C6H4BF2O2.C2H4.3K.HO4P/c1-29(2,3)38-28(37)35-10-7-24(8-11-35)36-18-22(17-34-36)21-12-20(15-32-16-21)19-6-9-33-27(13-19)25-14-23(30)4-5-26(25)31;1-31-8-5-22(6-9-31)32-16-20(15-30-32)19-10-18(13-28-14-19)17-4-7-29-25(11-17)23-12-21(26)2-3-24(23)27;1-23(2,3)31-22(30)28-8-5-20(6-9-28)29-15-19(14-27-29)18-10-17(12-25-13-18)16-4-7-26-21(24)11-16;1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20;11-9-3-8(5-13-6-9)7-1-2-14-10(12)4-7;8-4-1-2-5(9)6(3-4)11-7-10;1-2;;;;1-4-5(2)3/h4-6,9,12-18,24H,7-8,10-11H2,1-3H3;2-4,7,10-16,22H,5-6,8-9H2,1H3;4,7,10-15,20H,5-6,8-9H2,1-3H3;12-13,15H,8-11H2,1-7H3;1-6H;1-3,10H;1-2H2;;;;1H/q;;;;;;;;;+1;/p-1.
What are the key properties of CID 158146451?
CID 158146451 has a molecular weight of 2433.06 g/mol, XLogP of 19.50, 17 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158146451 is sourced from PubChem (CID 158146451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).