CID 162230653

C137H192B2BrClN21Na2O29Ti — CID 162230653

IUPAC—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cn[nH]c3)ccn12)N1CCOCC1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3cnn(C(=O)OC(C)(C)C)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)O)cc2c(-c3cn[nH]c3)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(-c3cn[nH]c3)ccn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C22H28N4O3.C22H26N4O3.C22H25N3O5.C19H22N4O3.C14H23BN2O4.C14H14BrNO3.C8H11ClN2O2.C4H9NO.4C3H8O.B.2Na.H2O.Ti.H/c2*1-14(2)29-22(27)19-11-20-18(17-12-23-24-13-17)5-6-26(20)21(15(19)3)16(4)25-7-9-28-10-8-25;1-7-29-20(27)17-10-18-16(8-9-24(18)19(13(17)2)14(3)26)15-11-23-25(12-15)21(28)30-22(4,5)6;1-12-16(19(24)25)9-17-15(14-10-20-21-11-14)3-4-23(17)18(12)13(2)22-5-7-26-8-6-22;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-7(13-2)6(4-10-9)8(12)11-5;1-3-6-4-2-5-1;4*1-3(2)4;;;;;;/h5-6,11-14,16H,7-10H2,1-4H3,(H,23,24);5-6,11-14H,4,7-10H2,1-3H3,(H,23,24);8-12H,7H2,1-6H3;3-4,9-11,13H,5-8H2,1-2H3,(H,20,21)(H,24,25);8-9H,1-7H3;5-7H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);5H,1-4H2;4*3-4H,1-2H3;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyORFMICYQZJAADT-UHFFFAOYSA-M
MW2827.99 g/mol
LogP15.11
Rot. Bonds25

About CID 162230653

CID 162230653 (PubChem CID 162230653) has the molecular formula C137H192B2BrClN21Na2O29Ti and a molecular weight of 2827.99 g/mol.

Molecular Properties

Compound NameCID 162230653
PubChem CID162230653
Molecular FormulaC137H192B2BrClN21Na2O29Ti
Molecular Weight2827.99 g/mol
Exact Mass2825.25
IUPAC Name—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cn[nH]c3)ccn12)N1CCOCC1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3cnn(C(=O)OC(C)(C)C)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)O)cc2c(-c3cn[nH]c3)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(-c3cn[nH]c3)ccn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C22H28N4O3.C22H26N4O3.C22H25N3O5.C19H22N4O3.C14H23BN2O4.C14H14BrNO3.C8H11ClN2O2.C4H9NO.4C3H8O.B.2Na.H2O.Ti.H/c2*1-14(2)29-22(27)19-11-20-18(17-12-23-24-13-17)5-6-26(20)21(15(19)3)16(4)25-7-9-28-10-8-25;1-7-29-20(27)17-10-18-16(8-9-24(18)19(13(17)2)14(3)26)15-11-23-25(12-15)21(28)30-22(4,5)6;1-12-16(19(24)25)9-17-15(14-10-20-21-11-14)3-4-23(17)18(12)13(2)22-5-7-26-8-6-22;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-7(13-2)6(4-10-9)8(12)11-5;1-3-6-4-2-5-1;4*1-3(2)4;;;;;;/h5-6,11-14,16H,7-10H2,1-4H3,(H,23,24);5-6,11-14H,4,7-10H2,1-3H3,(H,23,24);8-12H,7H2,1-6H3;3-4,9-11,13H,5-8H2,1-2H3,(H,20,21)(H,24,25);8-9H,1-7H3;5-7H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);5H,1-4H2;4*3-4H,1-2H3;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyORFMICYQZJAADT-UHFFFAOYSA-M
XLogP15.11
TPSA615.14 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds25
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002827.99
LogP ≤ 515.11
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

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 162230653?
The IUPAC name of CID 162230653 (CID 162230653) is not available.
What is the SMILES notation for CID 162230653?
The canonical SMILES for CID 162230653 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(-c3cn[nH]c3)ccn12)N1CCOCC1.CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(-c3cnn(C(=O)OC(C)(C)C)c3)ccn2c(C(C)=O)c1C.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.COc1cc(C)[nH]c(=O)c1CNCl.Cc1c(C(=O)O)cc2c(-c3cn[nH]c3)ccn2c1C(C)N1CCOCC1.Cc1c(C(=O)OC(C)C)cc2c(-c3cn[nH]c3)ccn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 162230653?
The InChIKey is ORFMICYQZJAADT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28N4O3.C22H26N4O3.C22H25N3O5.C19H22N4O3.C14H23BN2O4.C14H14BrNO3.C8H11ClN2O2.C4H9NO.4C3H8O.B.2Na.H2O.Ti.H/c2*1-14(2)29-22(27)19-11-20-18(17-12-23-24-13-17)5-6-26(20)21(15(19)3)16(4)25-7-9-28-10-8-25;1-7-29-20(27)17-10-18-16(8-9-24(18)19(13(17)2)14(3)26)15-11-23-25(12-15)21(28)30-22(4,5)6;1-12-16(19(24)25)9-17-15(14-10-20-21-11-14)3-4-23(17)18(12)13(2)22-5-7-26-8-6-22;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-5-3-7(13-2)6(4-10-9)8(12)11-5;1-3-6-4-2-5-1;4*1-3(2)4;;;;;;/h5-6,11-14,16H,7-10H2,1-4H3,(H,23,24);5-6,11-14H,4,7-10H2,1-3H3,(H,23,24);8-12H,7H2,1-6H3;3-4,9-11,13H,5-8H2,1-2H3,(H,20,21)(H,24,25);8-9H,1-7H3;5-7H,4H2,1-3H3;3,10H,4H2,1-2H3,(H,11,12);5H,1-4H2;4*3-4H,1-2H3;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 162230653?
CID 162230653 has a molecular weight of 2827.99 g/mol, XLogP of 15.11, 25 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162230653 is sourced from PubChem (CID 162230653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).