CID 157414757

C111H138BBr5ClF10N14Na2O15 — CID 157414757

IUPAC—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(F)(F)CC1.CC(=O)O.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCC(F)(F)CC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCC(F)(F)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCC(F)(F)CC3)c2C)c(=O)[nH]1.Cl.FC1(F)CCNCC1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C25H29BrF2N4O2.C20H25BrF2N2O2.C20H23BrF2N2O2.C17H19BrF2N2O2.C14H14BrNO3.C8H12N2O.C5H9F2N.C2H4O2.B.ClH.2Na.H2O.H/c1-14-9-15(2)30-24(34)21(14)12-29-23(33)20-11-19-10-18(26)13-32(19)22(16(20)3)17(4)31-7-5-25(27,28)6-8-31;2*1-12(2)27-19(26)17-10-16-9-15(21)11-25(16)18(13(17)3)14(4)24-7-5-20(22,23)6-8-24;1-10-14(16(23)24)8-13-7-12(18)9-22(13)15(10)11(2)21-5-3-17(19,20)4-6-21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;6-5(7)1-3-8-4-2-5;1-2(3)4;;;;;;/h9-11,13,17H,5-8,12H2,1-4H3,(H,29,33)(H,30,34);9-12,14H,5-8H2,1-4H3;9-12H,4-8H2,1-3H3;7-9,11H,3-6H2,1-2H3,(H,23,24);5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);8H,1-4H2;1H3,(H,3,4);;1H;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyJZQATKAJQIUVKA-UHFFFAOYSA-M
MW2590.15 g/mol
LogP19.10
Rot. Bonds20

About CID 157414757

CID 157414757 (PubChem CID 157414757) has the molecular formula C111H138BBr5ClF10N14Na2O15 and a molecular weight of 2590.15 g/mol.

Molecular Properties

Compound NameCID 157414757
PubChem CID157414757
Molecular FormulaC111H138BBr5ClF10N14Na2O15
Molecular Weight2590.15 g/mol
Exact Mass2583.58
IUPAC Name—
SMILESC=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(F)(F)CC1.CC(=O)O.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCC(F)(F)CC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCC(F)(F)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCC(F)(F)CC3)c2C)c(=O)[nH]1.Cl.FC1(F)CCNCC1.[B].[H-].[Na+].[Na+].[OH-]
InChIInChI=1S/C25H29BrF2N4O2.C20H25BrF2N2O2.C20H23BrF2N2O2.C17H19BrF2N2O2.C14H14BrNO3.C8H12N2O.C5H9F2N.C2H4O2.B.ClH.2Na.H2O.H/c1-14-9-15(2)30-24(34)21(14)12-29-23(33)20-11-19-10-18(26)13-32(19)22(16(20)3)17(4)31-7-5-25(27,28)6-8-31;2*1-12(2)27-19(26)17-10-16-9-15(21)11-25(16)18(13(17)3)14(4)24-7-5-20(22,23)6-8-24;1-10-14(16(23)24)8-13-7-12(18)9-22(13)15(10)11(2)21-5-3-17(19,20)4-6-21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;6-5(7)1-3-8-4-2-5;1-2(3)4;;;;;;/h9-11,13,17H,5-8,12H2,1-4H3,(H,29,33)(H,30,34);9-12,14H,5-8H2,1-4H3;9-12H,4-8H2,1-3H3;7-9,11H,3-6H2,1-2H3,(H,23,24);5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);8H,1-4H2;1H3,(H,3,4);;1H;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1
InChIKeyJZQATKAJQIUVKA-UHFFFAOYSA-M
XLogP19.10
TPSA368.45 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002590.15
LogP ≤ 519.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157414757?
The IUPAC name of CID 157414757 (CID 157414757) is not available.
What is the SMILES notation for CID 157414757?
The canonical SMILES for CID 157414757 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(Br)cn12)N1CCC(F)(F)CC1.CC(=O)O.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)O)cc2cc(Br)cn2c1C(C)N1CCC(F)(F)CC1.Cc1c(C(=O)OC(C)C)cc2cc(Br)cn2c1C(C)N1CCC(F)(F)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(Br)cn3c(C(C)N3CCC(F)(F)CC3)c2C)c(=O)[nH]1.Cl.FC1(F)CCNCC1.[B].[H-].[Na+].[Na+].[OH-].
What is the InChIKey of CID 157414757?
The InChIKey is JZQATKAJQIUVKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H29BrF2N4O2.C20H25BrF2N2O2.C20H23BrF2N2O2.C17H19BrF2N2O2.C14H14BrNO3.C8H12N2O.C5H9F2N.C2H4O2.B.ClH.2Na.H2O.H/c1-14-9-15(2)30-24(34)21(14)12-29-23(33)20-11-19-10-18(26)13-32(19)22(16(20)3)17(4)31-7-5-25(27,28)6-8-31;2*1-12(2)27-19(26)17-10-16-9-15(21)11-25(16)18(13(17)3)14(4)24-7-5-20(22,23)6-8-24;1-10-14(16(23)24)8-13-7-12(18)9-22(13)15(10)11(2)21-5-3-17(19,20)4-6-21;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-5-3-6(2)10-8(11)7(5)4-9;6-5(7)1-3-8-4-2-5;1-2(3)4;;;;;;/h9-11,13,17H,5-8,12H2,1-4H3,(H,29,33)(H,30,34);9-12,14H,5-8H2,1-4H3;9-12H,4-8H2,1-3H3;7-9,11H,3-6H2,1-2H3,(H,23,24);5-7H,4H2,1-3H3;3H,4,9H2,1-2H3,(H,10,11);8H,1-4H2;1H3,(H,3,4);;1H;;;1H2;/q;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 157414757?
CID 157414757 has a molecular weight of 2590.15 g/mol, XLogP of 19.10, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157414757 is sourced from PubChem (CID 157414757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).