CID 158843953

C110H130B3Br9N17O20 — CID 158843953

IUPAC—
SMILESBrB(Br)Br.C.CCc1c(-c2ccc(=O)[nH]c2)cnc(N)c1-c1ccc(O)cc1.CCc1c(-c2ccc(OC)nc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.CCc1c(-c2ccc(OC)nc2)cnc(N)c1-c1ccc(O)cc1.CCc1c(-c2ccc(OC)nc2)cnc(N)c1Br.CCc1c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.CCc1c(Br)cnc(N)c1Br.COc1ccc(B(O)O)cn1.O[B]Oc1ccc(O)cc1
InChIInChI=1S/C23H30BrN3O5.C19H19N3O2.C18H17N3O2.C17H24Br2N2O4.C13H14BrN3O.C7H8Br2N2.C6H8BNO3.C6H6BO3.CH4.BBr3/c1-9-15-16(14-10-11-17(30-8)25-12-14)13-26-19(18(15)24)27(20(28)31-22(2,3)4)21(29)32-23(5,6)7;1-3-15-16(13-6-9-17(24-2)21-10-13)11-22-19(20)18(15)12-4-7-14(23)8-5-12;1-2-14-15(12-5-8-16(23)20-9-12)10-21-18(19)17(14)11-3-6-13(22)7-4-11;1-8-10-11(18)9-20-13(12(10)19)21(14(22)24-16(2,3)4)15(23)25-17(5,6)7;1-3-9-10(7-17-13(15)12(9)14)8-4-5-11(18-2)16-6-8;1-2-4-5(8)3-11-7(10)6(4)9;1-11-6-3-2-5(4-8-6)7(9)10;8-5-1-3-6(4-2-5)10-7-9;;2-1(3)4/h10-13H,9H2,1-8H3;4-11,23H,3H2,1-2H3,(H2,20,22);3-10,22H,2H2,1H3,(H2,19,21)(H,20,23);9H,8H2,1-7H3;4-7H,3H2,1-2H3,(H2,15,17);3H,2H2,1H3,(H2,10,11);2-4,9-10H,1H3;1-4,8-9H;1H4;
InChIKeyQNAJYHQMOKHEMC-UHFFFAOYSA-N
MW2761.92 g/mol
LogP26.29
Rot. Bonds21

About CID 158843953

CID 158843953 (PubChem CID 158843953) has the molecular formula C110H130B3Br9N17O20 and a molecular weight of 2761.92 g/mol.

Molecular Properties

Compound NameCID 158843953
PubChem CID158843953
Molecular FormulaC110H130B3Br9N17O20
Molecular Weight2761.92 g/mol
Exact Mass2752.26
IUPAC Name—
SMILESBrB(Br)Br.C.CCc1c(-c2ccc(=O)[nH]c2)cnc(N)c1-c1ccc(O)cc1.CCc1c(-c2ccc(OC)nc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.CCc1c(-c2ccc(OC)nc2)cnc(N)c1-c1ccc(O)cc1.CCc1c(-c2ccc(OC)nc2)cnc(N)c1Br.CCc1c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.CCc1c(Br)cnc(N)c1Br.COc1ccc(B(O)O)cn1.O[B]Oc1ccc(O)cc1
InChIInChI=1S/C23H30BrN3O5.C19H19N3O2.C18H17N3O2.C17H24Br2N2O4.C13H14BrN3O.C7H8Br2N2.C6H8BNO3.C6H6BO3.CH4.BBr3/c1-9-15-16(14-10-11-17(30-8)25-12-14)13-26-19(18(15)24)27(20(28)31-22(2,3)4)21(29)32-23(5,6)7;1-3-15-16(13-6-9-17(24-2)21-10-13)11-22-19(20)18(15)12-4-7-14(23)8-5-12;1-2-14-15(12-5-8-16(23)20-9-12)10-21-18(19)17(14)11-3-6-13(22)7-4-11;1-8-10-11(18)9-20-13(12(10)19)21(14(22)24-16(2,3)4)15(23)25-17(5,6)7;1-3-9-10(7-17-13(15)12(9)14)8-4-5-11(18-2)16-6-8;1-2-4-5(8)3-11-7(10)6(4)9;1-11-6-3-2-5(4-8-6)7(9)10;8-5-1-3-6(4-2-5)10-7-9;;2-1(3)4/h10-13H,9H2,1-8H3;4-11,23H,3H2,1-2H3,(H2,20,22);3-10,22H,2H2,1H3,(H2,19,21)(H,20,23);9H,8H2,1-7H3;4-7H,3H2,1-2H3,(H2,15,17);3H,2H2,1H3,(H2,10,11);2-4,9-10H,1H3;1-4,8-9H;1H4;
InChIKeyQNAJYHQMOKHEMC-UHFFFAOYSA-N
XLogP26.29
TPSA545.05 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002761.92
LogP ≤ 526.29
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

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 158843953?
The IUPAC name of CID 158843953 (CID 158843953) is not available.
What is the SMILES notation for CID 158843953?
The canonical SMILES for CID 158843953 is BrB(Br)Br.C.CCc1c(-c2ccc(=O)[nH]c2)cnc(N)c1-c1ccc(O)cc1.CCc1c(-c2ccc(OC)nc2)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.CCc1c(-c2ccc(OC)nc2)cnc(N)c1-c1ccc(O)cc1.CCc1c(-c2ccc(OC)nc2)cnc(N)c1Br.CCc1c(Br)cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br.CCc1c(Br)cnc(N)c1Br.COc1ccc(B(O)O)cn1.O[B]Oc1ccc(O)cc1.
What is the InChIKey of CID 158843953?
The InChIKey is QNAJYHQMOKHEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O5.C19H19N3O2.C18H17N3O2.C17H24Br2N2O4.C13H14BrN3O.C7H8Br2N2.C6H8BNO3.C6H6BO3.CH4.BBr3/c1-9-15-16(14-10-11-17(30-8)25-12-14)13-26-19(18(15)24)27(20(28)31-22(2,3)4)21(29)32-23(5,6)7;1-3-15-16(13-6-9-17(24-2)21-10-13)11-22-19(20)18(15)12-4-7-14(23)8-5-12;1-2-14-15(12-5-8-16(23)20-9-12)10-21-18(19)17(14)11-3-6-13(22)7-4-11;1-8-10-11(18)9-20-13(12(10)19)21(14(22)24-16(2,3)4)15(23)25-17(5,6)7;1-3-9-10(7-17-13(15)12(9)14)8-4-5-11(18-2)16-6-8;1-2-4-5(8)3-11-7(10)6(4)9;1-11-6-3-2-5(4-8-6)7(9)10;8-5-1-3-6(4-2-5)10-7-9;;2-1(3)4/h10-13H,9H2,1-8H3;4-11,23H,3H2,1-2H3,(H2,20,22);3-10,22H,2H2,1H3,(H2,19,21)(H,20,23);9H,8H2,1-7H3;4-7H,3H2,1-2H3,(H2,15,17);3H,2H2,1H3,(H2,10,11);2-4,9-10H,1H3;1-4,8-9H;1H4;.
What are the key properties of CID 158843953?
CID 158843953 has a molecular weight of 2761.92 g/mol, XLogP of 26.29, 21 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158843953 is sourced from PubChem (CID 158843953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).