CID 158784554

C106H155B2BrN15Na2O22Ti — CID 158784554

IUPAC—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccnn3C)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccnn3C)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccnn3C)cn2c1C(C)N1CCOCC1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C23H30N4O3.C23H28N4O3.C18H19N3O3.C14H14BrNO3.C10H17BN2O2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-13-19-12-18(21-6-7-24-25(21)5)14-27(19)22(16(20)3)17(4)26-8-10-29-11-9-26;1-5-24-18(23)15-9-14-8-13(16-6-7-19-20(16)4)10-21(14)17(11(15)2)12(3)22;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h6-7,12-15,17H,8-11H2,1-5H3;6-7,12-15H,4,8-11H2,1-3,5H3;6-10H,5H2,1-4H3;5-7H,4H2,1-3H3;6-7H,1-5H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyCRFQVDKKLWUUSZ-UHFFFAOYSA-M
MW2186.86 g/mol
LogP9.07
Rot. Bonds18

About CID 158784554

CID 158784554 (PubChem CID 158784554) has the molecular formula C106H155B2BrN15Na2O22Ti and a molecular weight of 2186.86 g/mol.

Molecular Properties

Compound NameCID 158784554
PubChem CID158784554
Molecular FormulaC106H155B2BrN15Na2O22Ti
Molecular Weight2186.86 g/mol
Exact Mass2185.01
IUPAC Name—
SMILESC1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccnn3C)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccnn3C)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccnn3C)cn2c1C(C)N1CCOCC1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C23H30N4O3.C23H28N4O3.C18H19N3O3.C14H14BrNO3.C10H17BN2O2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-13-19-12-18(21-6-7-24-25(21)5)14-27(19)22(16(20)3)17(4)26-8-10-29-11-9-26;1-5-24-18(23)15-9-14-8-13(16-6-7-19-20(16)4)10-21(14)17(11(15)2)12(3)22;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h6-7,12-15,17H,8-11H2,1-5H3;6-7,12-15H,4,8-11H2,1-3,5H3;6-10H,5H2,1-4H3;5-7H,4H2,1-3H3;6-7H,1-5H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyCRFQVDKKLWUUSZ-UHFFFAOYSA-M
XLogP9.07
TPSA441.14 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002186.86
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

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 158784554?
The IUPAC name of CID 158784554 (CID 158784554) is not available.
What is the SMILES notation for CID 158784554?
The canonical SMILES for CID 158784554 is C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccnn3C)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccnn3C)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccnn3C)cn2c1C(C)N1CCOCC1.Cn1nccc1B1OC(C)(C)C(C)(C)O1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 158784554?
The InChIKey is CRFQVDKKLWUUSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O3.C23H28N4O3.C18H19N3O3.C14H14BrNO3.C10H17BN2O2.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-15(2)30-23(28)20-13-19-12-18(21-6-7-24-25(21)5)14-27(19)22(16(20)3)17(4)26-8-10-29-11-9-26;1-5-24-18(23)15-9-14-8-13(16-6-7-19-20(16)4)10-21(14)17(11(15)2)12(3)22;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;1-9(2)10(3,4)15-11(14-9)8-6-7-12-13(8)5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h6-7,12-15,17H,8-11H2,1-5H3;6-7,12-15H,4,8-11H2,1-3,5H3;6-10H,5H2,1-4H3;5-7H,4H2,1-3H3;6-7H,1-5H3;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 158784554?
CID 158784554 has a molecular weight of 2186.86 g/mol, XLogP of 9.07, 18 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158784554 is sourced from PubChem (CID 158784554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).