CID 159213516

C105H149B2BrN15Na2O22Ti — CID 159213516

IUPAC—
SMILESC.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(N)nc3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn2c1C(C)N1CCOCC1.Nc1ccc(B(O)O)cn1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C24H30N4O3.C24H28N4O3.C19H19N3O3.C14H14BrNO3.C5H7BN2O2.C4H9NO.4C3H8O.C2H4O2.CH4.B.2Na.H2O.Ti.H/c2*1-15(2)31-24(29)21-12-20-11-19(18-5-6-22(25)26-13-18)14-28(20)23(16(21)3)17(4)27-7-9-30-10-8-27;1-4-25-19(24)16-8-15-7-14(13-5-6-17(20)21-9-13)10-22(15)18(11(16)2)12(3)23;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-2-1-4(3-8-5)6(9)10;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;;/h5-6,11-15,17H,7-10H2,1-4H3,(H2,25,26);5-6,11-15H,4,7-10H2,1-3H3,(H2,25,26);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;1-3,9-10H,(H2,7,8);5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyRBCVSGCCVBXPML-UHFFFAOYSA-M
MW2168.80 g/mol
LogP8.06
Rot. Bonds18

About CID 159213516

CID 159213516 (PubChem CID 159213516) has the molecular formula C105H149B2BrN15Na2O22Ti and a molecular weight of 2168.80 g/mol.

Molecular Properties

Compound NameCID 159213516
PubChem CID159213516
Molecular FormulaC105H149B2BrN15Na2O22Ti
Molecular Weight2168.80 g/mol
Exact Mass2166.96
IUPAC Name—
SMILESC.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(N)nc3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn2c1C(C)N1CCOCC1.Nc1ccc(B(O)O)cn1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C24H30N4O3.C24H28N4O3.C19H19N3O3.C14H14BrNO3.C5H7BN2O2.C4H9NO.4C3H8O.C2H4O2.CH4.B.2Na.H2O.Ti.H/c2*1-15(2)31-24(29)21-12-20-11-19(18-5-6-22(25)26-13-18)14-28(20)23(16(21)3)17(4)27-7-9-30-10-8-27;1-4-25-19(24)16-8-15-7-14(13-5-6-17(20)21-9-13)10-22(15)18(11(16)2)12(3)23;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-2-1-4(3-8-5)6(9)10;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;;/h5-6,11-15,17H,7-10H2,1-4H3,(H2,25,26);5-6,11-15H,4,7-10H2,1-3H3,(H2,25,26);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;1-3,9-10H,(H2,7,8);5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyRBCVSGCCVBXPML-UHFFFAOYSA-M
XLogP8.06
TPSA547.50 Ų
H-Bond Donors12
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002168.80
LogP ≤ 58.06
H-Bond Donors ≤ 512
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 159213516?
The IUPAC name of CID 159213516 (CID 159213516) is not available.
What is the SMILES notation for CID 159213516?
The canonical SMILES for CID 159213516 is C.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccc(N)nc3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(Br)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccc(N)nc3)cn2c1C(C)N1CCOCC1.Nc1ccc(B(O)O)cn1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 159213516?
The InChIKey is RBCVSGCCVBXPML-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30N4O3.C24H28N4O3.C19H19N3O3.C14H14BrNO3.C5H7BN2O2.C4H9NO.4C3H8O.C2H4O2.CH4.B.2Na.H2O.Ti.H/c2*1-15(2)31-24(29)21-12-20-11-19(18-5-6-22(25)26-13-18)14-28(20)23(16(21)3)17(4)27-7-9-30-10-8-27;1-4-25-19(24)16-8-15-7-14(13-5-6-17(20)21-9-13)10-22(15)18(11(16)2)12(3)23;1-4-19-14(18)12-6-11-5-10(15)7-16(11)13(8(12)2)9(3)17;7-5-2-1-4(3-8-5)6(9)10;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;;/h5-6,11-15,17H,7-10H2,1-4H3,(H2,25,26);5-6,11-15H,4,7-10H2,1-3H3,(H2,25,26);5-10H,4H2,1-3H3,(H2,20,21);5-7H,4H2,1-3H3;1-3,9-10H,(H2,7,8);5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);1H4;;;;1H2;;/q;;;;;;;;;;;;;2*+1;;;-1/p-1.
What are the key properties of CID 159213516?
CID 159213516 has a molecular weight of 2168.80 g/mol, XLogP of 8.06, 18 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159213516 is sourced from PubChem (CID 159213516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).