CID 160772431

C115H128B2BrCl2F6K3N20O14P — CID 160772431

IUPAC—
SMILESC.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]
InChIInChI=1S/C29H29F2N5O2.C25H23F2N5.C23H26ClN5O2.C19H32BN3O4.C10H6BrClN2.C6H4BF2O2.C2H4.CH4.3K.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;1H4;;;;1H/q;;;;;;;;;;+1;/p-1
InChIKeyMTLYAIWRKGMIDH-UHFFFAOYSA-M
MW2449.10 g/mol
LogP20.14
Rot. Bonds17

About CID 160772431

CID 160772431 (PubChem CID 160772431) has the molecular formula C115H128B2BrCl2F6K3N20O14P and a molecular weight of 2449.10 g/mol.

Molecular Properties

Compound NameCID 160772431
PubChem CID160772431
Molecular FormulaC115H128B2BrCl2F6K3N20O14P
Molecular Weight2449.10 g/mol
Exact Mass2445.72
IUPAC Name—
SMILESC.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]
InChIInChI=1S/C29H29F2N5O2.C25H23F2N5.C23H26ClN5O2.C19H32BN3O4.C10H6BrClN2.C6H4BF2O2.C2H4.CH4.3K.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;1H4;;;;1H/q;;;;;;;;;;+1;/p-1
InChIKeyMTLYAIWRKGMIDH-UHFFFAOYSA-M
XLogP20.14
TPSA386.60 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002449.10
LogP ≤ 520.14
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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Frequently Asked Questions

What is the IUPAC name of CID 160772431?
The IUPAC name of CID 160772431 (CID 160772431) is not available.
What is the SMILES notation for CID 160772431?
The canonical SMILES for CID 160772431 is C.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 160772431?
The InChIKey is MTLYAIWRKGMIDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29F2N5O2.C25H23F2N5.C23H26ClN5O2.C19H32BN3O4.C10H6BrClN2.C6H4BF2O2.C2H4.CH4.3K.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;1H4;;;;1H/q;;;;;;;;;;+1;/p-1.
What are the key properties of CID 160772431?
CID 160772431 has a molecular weight of 2449.10 g/mol, XLogP of 20.14, 17 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160772431 is sourced from PubChem (CID 160772431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).