CID 158870320

C128H188BClF6N22NaO18Ti — CID 158870320

IUPAC—
SMILESC.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccnn3C3CCCCO3)ccn12)N1CCN(CC(F)(F)F)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4ccn[nH]4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccnn4C4CCCCO4)ccn23)CC1.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)=O)c1C.COc1cc(C)[nH]c(=O)c1CNCl.FC(F)(F)CN1CCNCC1.[B].[H-].[Na+].[Ti]
InChIInChI=1S/C29H36F3N5O3.C29H41N5O3.C22H25N3O4.C21H27N5O2.C8H11ClN2O2.C6H11F3N2.4C3H8O.CH4.B.Na.Ti.H/c1-19(2)40-28(38)23-17-25-22(24-8-10-33-37(24)26-7-5-6-16-39-26)9-11-36(25)27(20(23)3)21(4)35-14-12-34(13-15-35)18-29(30,31)32;1-6-31-14-16-32(17-15-31)22(5)28-21(4)24(29(35)37-20(2)3)19-26-23(11-13-33(26)28)25-10-12-30-34(25)27-9-7-8-18-36-27;1-4-28-22(27)17-13-19-16(9-11-24(19)21(14(17)2)15(3)26)18-8-10-23-25(18)20-7-5-6-12-29-20;1-4-24-9-11-25(12-10-24)15(3)20-14(2)17(21(27)28)13-19-16(6-8-26(19)20)18-5-7-22-23-18;1-5-3-7(13-2)6(4-10-9)8(12)11-5;7-6(8,9)5-11-3-1-10-2-4-11;4*1-3(2)4;;;;;/h8-11,17,19,26H,4-7,12-16,18H2,1-3H3;10-13,19-20,22,27H,6-9,14-18H2,1-5H3;8-11,13,20H,4-7,12H2,1-3H3;5-8,13,15H,4,9-12H2,1-3H3,(H,22,23)(H,27,28);3,10H,4H2,1-2H3,(H,11,12);10H,1-5H2;4*3-4H,1-2H3;1H4;;;;/q;;;;;;;;;;;;+1;;-1
InChIKeyIMQIRFQHYFOAHL-UHFFFAOYSA-N
MW2554.16 g/mol
LogP18.13
Rot. Bonds28

About CID 158870320

CID 158870320 (PubChem CID 158870320) has the molecular formula C128H188BClF6N22NaO18Ti and a molecular weight of 2554.16 g/mol.

Molecular Properties

Compound NameCID 158870320
PubChem CID158870320
Molecular FormulaC128H188BClF6N22NaO18Ti
Molecular Weight2554.16 g/mol
Exact Mass2552.35
IUPAC Name—
SMILESC.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccnn3C3CCCCO3)ccn12)N1CCN(CC(F)(F)F)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4ccn[nH]4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccnn4C4CCCCO4)ccn23)CC1.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)=O)c1C.COc1cc(C)[nH]c(=O)c1CNCl.FC(F)(F)CN1CCNCC1.[B].[H-].[Na+].[Ti]
InChIInChI=1S/C29H36F3N5O3.C29H41N5O3.C22H25N3O4.C21H27N5O2.C8H11ClN2O2.C6H11F3N2.4C3H8O.CH4.B.Na.Ti.H/c1-19(2)40-28(38)23-17-25-22(24-8-10-33-37(24)26-7-5-6-16-39-26)9-11-36(25)27(20(23)3)21(4)35-14-12-34(13-15-35)18-29(30,31)32;1-6-31-14-16-32(17-15-31)22(5)28-21(4)24(29(35)37-20(2)3)19-26-23(11-13-33(26)28)25-10-12-30-34(25)27-9-7-8-18-36-27;1-4-28-22(27)17-13-19-16(9-11-24(19)21(14(17)2)15(3)26)18-8-10-23-25(18)20-7-5-6-12-29-20;1-4-24-9-11-25(12-10-24)15(3)20-14(2)17(21(27)28)13-19-16(6-8-26(19)20)18-5-7-22-23-18;1-5-3-7(13-2)6(4-10-9)8(12)11-5;7-6(8,9)5-11-3-1-10-2-4-11;4*1-3(2)4;;;;;/h8-11,17,19,26H,4-7,12-16,18H2,1-3H3;10-13,19-20,22,27H,6-9,14-18H2,1-5H3;8-11,13,20H,4-7,12H2,1-3H3;5-8,13,15H,4,9-12H2,1-3H3,(H,22,23)(H,27,28);3,10H,4H2,1-2H3,(H,11,12);10H,1-5H2;4*3-4H,1-2H3;1H4;;;;/q;;;;;;;;;;;;+1;;-1
InChIKeyIMQIRFQHYFOAHL-UHFFFAOYSA-N
XLogP18.13
TPSA430.49 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds28
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002554.16
LogP ≤ 518.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158870320?
The IUPAC name of CID 158870320 (CID 158870320) is not available.
What is the SMILES notation for CID 158870320?
The canonical SMILES for CID 158870320 is C.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3ccnn3C3CCCCO3)ccn12)N1CCN(CC(F)(F)F)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCN1CCN(C(C)c2c(C)c(C(=O)O)cc3c(-c4ccn[nH]4)ccn23)CC1.CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccnn4C4CCCCO4)ccn23)CC1.CCOC(=O)c1cc2c(-c3ccnn3C3CCCCO3)ccn2c(C(C)=O)c1C.COc1cc(C)[nH]c(=O)c1CNCl.FC(F)(F)CN1CCNCC1.[B].[H-].[Na+].[Ti].
What is the InChIKey of CID 158870320?
The InChIKey is IMQIRFQHYFOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O3.C29H41N5O3.C22H25N3O4.C21H27N5O2.C8H11ClN2O2.C6H11F3N2.4C3H8O.CH4.B.Na.Ti.H/c1-19(2)40-28(38)23-17-25-22(24-8-10-33-37(24)26-7-5-6-16-39-26)9-11-36(25)27(20(23)3)21(4)35-14-12-34(13-15-35)18-29(30,31)32;1-6-31-14-16-32(17-15-31)22(5)28-21(4)24(29(35)37-20(2)3)19-26-23(11-13-33(26)28)25-10-12-30-34(25)27-9-7-8-18-36-27;1-4-28-22(27)17-13-19-16(9-11-24(19)21(14(17)2)15(3)26)18-8-10-23-25(18)20-7-5-6-12-29-20;1-4-24-9-11-25(12-10-24)15(3)20-14(2)17(21(27)28)13-19-16(6-8-26(19)20)18-5-7-22-23-18;1-5-3-7(13-2)6(4-10-9)8(12)11-5;7-6(8,9)5-11-3-1-10-2-4-11;4*1-3(2)4;;;;;/h8-11,17,19,26H,4-7,12-16,18H2,1-3H3;10-13,19-20,22,27H,6-9,14-18H2,1-5H3;8-11,13,20H,4-7,12H2,1-3H3;5-8,13,15H,4,9-12H2,1-3H3,(H,22,23)(H,27,28);3,10H,4H2,1-2H3,(H,11,12);10H,1-5H2;4*3-4H,1-2H3;1H4;;;;/q;;;;;;;;;;;;+1;;-1.
What are the key properties of CID 158870320?
CID 158870320 has a molecular weight of 2554.16 g/mol, XLogP of 18.13, 28 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158870320 is sourced from PubChem (CID 158870320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).