CID 158801295

C110H151B2BrN11Na2O22Ti — CID 158801295

IUPAC—
SMILESBrc1ccccn1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccccn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccccn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccccn3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C24H29N3O3.C24H27N3O3.C20H26BNO5.C19H18N2O3.C5H4BrN.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)30-24(28)21-14-20-13-19(22-7-5-6-8-25-22)15-27(20)23(17(21)3)18(4)26-9-11-29-12-10-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-4-24-19(23)16-10-15-9-14(17-7-5-6-8-20-17)11-21(15)18(12(16)2)13(3)22;6-5-3-1-2-4-7-5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h5-8,13-16,18H,9-12H2,1-4H3;5-8,13-16H,4,9-12H2,1-3H3;9-11H,8H2,1-7H3;5-11H,4H2,1-3H3;1-4H;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyGTXVPTPAWHIQOW-UHFFFAOYSA-M
MW2174.85 g/mol
LogP11.71
Rot. Bonds18

About CID 158801295

CID 158801295 (PubChem CID 158801295) has the molecular formula C110H151B2BrN11Na2O22Ti and a molecular weight of 2174.85 g/mol.

Molecular Properties

Compound NameCID 158801295
PubChem CID158801295
Molecular FormulaC110H151B2BrN11Na2O22Ti
Molecular Weight2174.85 g/mol
Exact Mass2172.97
IUPAC Name—
SMILESBrc1ccccn1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccccn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccccn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccccn3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti]
InChIInChI=1S/C24H29N3O3.C24H27N3O3.C20H26BNO5.C19H18N2O3.C5H4BrN.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)30-24(28)21-14-20-13-19(22-7-5-6-8-25-22)15-27(20)23(17(21)3)18(4)26-9-11-29-12-10-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-4-24-19(23)16-10-15-9-14(17-7-5-6-8-20-17)11-21(15)18(12(16)2)13(3)22;6-5-3-1-2-4-7-5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h5-8,13-16,18H,9-12H2,1-4H3;5-8,13-16H,4,9-12H2,1-3H3;9-11H,8H2,1-7H3;5-11H,4H2,1-3H3;1-4H;5H,1-4H2;4*3-4H,1-2H3;1H3,(H,3,4);;;;1H2;;/q;;;;;;;;;;;;2*+1;;;-1/p-1
InChIKeyGTXVPTPAWHIQOW-UHFFFAOYSA-M
XLogP11.71
TPSA421.42 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002174.85
LogP ≤ 511.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158801295?
The IUPAC name of CID 158801295 (CID 158801295) is not available.
What is the SMILES notation for CID 158801295?
The canonical SMILES for CID 158801295 is Brc1ccccn1.C1COCCN1.C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3ccccn3)cn12)N1CCOCC1.CC(=O)O.CC(C)O.CC(C)O.CC(C)O.CC(C)O.CCOC(=O)c1cc2cc(-c3ccccn3)cn2c(C(C)=O)c1C.CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)cn2c(C(C)=O)c1C.Cc1c(C(=O)OC(C)C)cc2cc(-c3ccccn3)cn2c1C(C)N1CCOCC1.[B].[H-].[Na+].[Na+].[OH-].[Ti].
What is the InChIKey of CID 158801295?
The InChIKey is GTXVPTPAWHIQOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N3O3.C24H27N3O3.C20H26BNO5.C19H18N2O3.C5H4BrN.C4H9NO.4C3H8O.C2H4O2.B.2Na.H2O.Ti.H/c2*1-16(2)30-24(28)21-14-20-13-19(22-7-5-6-8-25-22)15-27(20)23(17(21)3)18(4)26-9-11-29-12-10-26;1-8-25-18(24)16-10-15-9-14(11-22(15)17(12(16)2)13(3)23)21-26-19(4,5)20(6,7)27-21;1-4-24-19(23)16-10-15-9-14(17-7-5-6-8-20-17)11-21(15)18(12(16)2)13(3)22;6-5-3-1-2-4-7-5;1-3-6-4-2-5-1;4*1-3(2)4;1-2(3)4;;;;;;/h5-8,13-16,18H,9-12H2,1-4H3;5-8,13-16H,4,9-12H2,1-3H3;9-11H,8H2,1-7H3;5-11H,4H2,1-3H3;1-4H;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 158801295?
CID 158801295 has a molecular weight of 2174.85 g/mol, XLogP of 11.71, 18 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158801295 is sourced from PubChem (CID 158801295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).