CID 158135100

C126H181B2Br4F12N16Na2O23STi — CID 158135100

IUPAC—
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCCCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCN(CC(F)(F)F)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1noc(C)c1-c1ccn2c(C(C)N3CCN(CC(F)(F)F)CC3)c(C)c(C(=O)OC(C)C)cc12.Cc1noc(C)c1B(O)O.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C26H33F3N4O3.C21H27BrF3N3O2.C21H25BrF3N3O2.C20H25BrN2O2.C14H14BrNO3.C5H8BNO3.C4H10N2.C3H5F3O3S.4C3H8O.B.2Na.H2O.Ti.H/c1-15(2)35-25(34)21-13-22-20(23-17(4)30-36-19(23)6)7-8-33(22)24(16(21)3)18(5)32-11-9-31(10-12-32)14-26(27,28)29;2*1-13(2)30-20(29)16-11-18-17(22)5-6-28(18)19(14(16)3)15(4)27-9-7-26(8-10-27)12-21(23,24)25;1-13(2)25-20(24)16-12-18-17(21)8-11-23(18)19(14(16)3)15(4)22-9-6-5-7-10-22;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-3-5(6(8)9)4(2)10-7-3;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;;;/h7-8,13,15,18H,9-12,14H2,1-6H3;5-6,11,13,15H,7-10,12H2,1-4H3;5-6,11,13H,4,7-10,12H2,1-3H3;8,11-13H,4-7,9-10H2,1-3H3;5-7H,4H2,1-3H3;8-9H,1-2H3;5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyNJSXRRMMHWWOJF-UHFFFAOYSA-M
MW2983.05 g/mol
LogP17.42
Rot. Bonds26

About CID 158135100

CID 158135100 (PubChem CID 158135100) has the molecular formula C126H181B2Br4F12N16Na2O23STi and a molecular weight of 2983.05 g/mol.

Molecular Properties

Compound NameCID 158135100
PubChem CID158135100
Molecular FormulaC126H181B2Br4F12N16Na2O23STi
Molecular Weight2983.05 g/mol
Exact Mass2977.92
IUPAC Name—
SMILESC1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCCCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCN(CC(F)(F)F)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1noc(C)c1-c1ccn2c(C(C)N3CCN(CC(F)(F)F)CC3)c(C)c(C(=O)OC(C)C)cc12.Cc1noc(C)c1B(O)O.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C26H33F3N4O3.C21H27BrF3N3O2.C21H25BrF3N3O2.C20H25BrN2O2.C14H14BrNO3.C5H8BNO3.C4H10N2.C3H5F3O3S.4C3H8O.B.2Na.H2O.Ti.H/c1-15(2)35-25(34)21-13-22-20(23-17(4)30-36-19(23)6)7-8-33(22)24(16(21)3)18(5)32-11-9-31(10-12-32)14-26(27,28)29;2*1-13(2)30-20(29)16-11-18-17(22)5-6-28(18)19(14(16)3)15(4)27-9-7-26(8-10-27)12-21(23,24)25;1-13(2)25-20(24)16-12-18-17(21)8-11-23(18)19(14(16)3)15(4)22-9-6-5-7-10-22;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-3-5(6(8)9)4(2)10-7-3;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;;;/h7-8,13,15,18H,9-12,14H2,1-6H3;5-6,11,13,15H,7-10,12H2,1-4H3;5-6,11,13H,4,7-10,12H2,1-3H3;8,11-13H,4-7,9-10H2,1-3H3;5-7H,4H2,1-3H3;8-9H,1-2H3;5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyNJSXRRMMHWWOJF-UHFFFAOYSA-M
XLogP17.42
TPSA464.17 Ų
H-Bond Donors8
H-Bond Acceptors39
Rotatable Bonds26
Heavy Atoms187
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002983.05
LogP ≤ 517.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158135100?
The IUPAC name of CID 158135100 (CID 158135100) is not available.
What is the SMILES notation for CID 158135100?
The canonical SMILES for CID 158135100 is C1CNCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCCCC1.C=C(c1c(C)c(C(=O)OC(C)C)cc2c(Br)ccn12)N1CCN(CC(F)(F)F)CC1.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2c(Br)ccn2c(C(C)=O)c1C.CCOS(=O)(=O)C(F)(F)F.Cc1c(C(=O)OC(C)C)cc2c(Br)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.Cc1noc(C)c1-c1ccn2c(C(C)N3CCN(CC(F)(F)F)CC3)c(C)c(C(=O)OC(C)C)cc12.Cc1noc(C)c1B(O)O.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 158135100?
The InChIKey is NJSXRRMMHWWOJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33F3N4O3.C21H27BrF3N3O2.C21H25BrF3N3O2.C20H25BrN2O2.C14H14BrNO3.C5H8BNO3.C4H10N2.C3H5F3O3S.4C3H8O.B.2Na.H2O.Ti.H/c1-15(2)35-25(34)21-13-22-20(23-17(4)30-36-19(23)6)7-8-33(22)24(16(21)3)18(5)32-11-9-31(10-12-32)14-26(27,28)29;2*1-13(2)30-20(29)16-11-18-17(22)5-6-28(18)19(14(16)3)15(4)27-9-7-26(8-10-27)12-21(23,24)25;1-13(2)25-20(24)16-12-18-17(21)8-11-23(18)19(14(16)3)15(4)22-9-6-5-7-10-22;1-4-19-14(18)10-7-12-11(15)5-6-16(12)13(8(10)2)9(3)17;1-3-5(6(8)9)4(2)10-7-3;1-2-6-4-3-5-1;1-2-9-10(7,8)3(4,5)6;4*1-3(2)4;;;;;;/h7-8,13,15,18H,9-12,14H2,1-6H3;5-6,11,13,15H,7-10,12H2,1-4H3;5-6,11,13H,4,7-10,12H2,1-3H3;8,11-13H,4-7,9-10H2,1-3H3;5-7H,4H2,1-3H3;8-9H,1-2H3;5-6H,1-4H2;2H2,1H3;4*3-4H,1-2H3;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 158135100?
CID 158135100 has a molecular weight of 2983.05 g/mol, XLogP of 17.42, 26 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158135100 is sourced from PubChem (CID 158135100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).