CID 167604710

C91H137B3Br3Cl3N15O19S — CID 167604710

IUPAC—

SMILESCC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(N)n2)CC1.CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.Nc1[nH]ncc1Br

InChIInChI=1S/C20H16ClNO2.C19H31BClN3O4.C13H19BrClN3O2.C13H21BrN4O2.C12H25B2O4.C11H21NO5S.C3H4BrN3/c1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-17(2,3)26-16(25)23-10-8-13(9-11-23)24-12-14(15(21)22-24)20-27-18(4,5)19(6,7)28-20;2*1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-8-10(14)11(15)16-18;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;4-2-1-6-7-3(2)5/h2-10H,11-12H2,1H3;12-13H,8-11H2,1-7H3;8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,15,16);15H,1-8H3;9H,5-8H2,1-4H3;1H,(H3,5,6,7)

InChIKeyJTJVNNCPTDUSQW-UHFFFAOYSA-N

MW2155.76 g/mol

LogP18.70

Rot. Bonds14

About CID 167604710

CID 167604710 (PubChem CID 167604710) has the molecular formula C91H137B3Br3Cl3N15O19S and a molecular weight of 2155.76 g/mol.

Molecular Properties

Compound Name	CID 167604710
PubChem CID	167604710
Molecular Formula	C91H137B3Br3Cl3N15O19S
Molecular Weight	2155.76 g/mol
Exact Mass	2150.68
IUPAC Name	—
SMILES	CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(N)n2)CC1.CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.Nc1[nH]ncc1Br
InChI	InChI=1S/C20H16ClNO2.C19H31BClN3O4.C13H19BrClN3O2.C13H21BrN4O2.C12H25B2O4.C11H21NO5S.C3H4BrN3/c1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-17(2,3)26-16(25)23-10-8-13(9-11-23)24-12-14(15(21)22-24)20-27-18(4,5)19(6,7)28-20;2*1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-8-10(14)11(15)16-18;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;4-2-1-6-7-3(2)5/h2-10H,11-12H2,1H3;12-13H,8-11H2,1-7H3;8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,15,16);15H,1-8H3;9H,5-8H2,1-4H3;1H,(H3,5,6,7)
InChIKey	JTJVNNCPTDUSQW-UHFFFAOYSA-N
XLogP	18.70
TPSA	391.63 Å²
H-Bond Donors	4
H-Bond Acceptors	28
Rotatable Bonds	14
Heavy Atoms	135
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2155.76
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 167604710?

The IUPAC name of CID 167604710 (CID 167604710) is not available.

What is the SMILES notation for CID 167604710?

The canonical SMILES for CID 167604710 is CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(Cl)n2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Br)c(N)n2)CC1.CC(C)(O)C(C)(C)O[B]B1OC(C)(C)C(C)(C)O1.COc1ccc(CN2C(=O)c3cccc4c(CCl)ccc2c34)cc1.Nc1[nH]ncc1Br.

What is the InChIKey of CID 167604710?

The InChIKey is JTJVNNCPTDUSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2.C19H31BClN3O4.C13H19BrClN3O2.C13H21BrN4O2.C12H25B2O4.C11H21NO5S.C3H4BrN3/c1-24-15-8-5-13(6-9-15)12-22-18-10-7-14(11-21)16-3-2-4-17(19(16)18)20(22)23;1-17(2,3)26-16(25)23-10-8-13(9-11-23)24-12-14(15(21)22-24)20-27-18(4,5)19(6,7)28-20;2*1-13(2,3)20-12(19)17-6-4-9(5-7-17)18-8-10(14)11(15)16-18;1-9(2,15)10(3,4)16-13-14-17-11(5,6)12(7,8)18-14;1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;4-2-1-6-7-3(2)5/h2-10H,11-12H2,1H3;12-13H,8-11H2,1-7H3;8-9H,4-7H2,1-3H3;8-9H,4-7H2,1-3H3,(H2,15,16);15H,1-8H3;9H,5-8H2,1-4H3;1H,(H3,5,6,7).

What are the key properties of CID 167604710?

CID 167604710 has a molecular weight of 2155.76 g/mol, XLogP of 18.70, 14 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167604710 is sourced from PubChem (CID 167604710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).