CID 158669149

C108H145BCl7N13NaO13 — CID 158669149

IUPAC—
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C=O)(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(Cl)cc2)CC1.CO.N#CCc1ccc(Cl)cc1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Cc4cnn(C5CCN(Cc6ccccc6)CC5)c4)nc23)CC1.[B].[H-].[Na+]
InChIInChI=1S/C34H38ClN7O.C17H21ClN2O2.C17H24ClNO3.C17H22ClNO3.C9H17Cl2NO2.C8H6ClN.C4H8O.CH4O.CH4.B.Na.H/c35-29-10-8-28(9-11-29)34(25-43)14-19-40(20-15-34)31-7-4-16-41-33(31)37-32(38-41)21-27-22-36-42(24-27)30-12-17-39(18-13-30)23-26-5-2-1-3-6-26;1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;2*1-16(2,3)22-15(21)19-10-8-17(12-20,9-11-19)13-4-6-14(18)7-5-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-7(2-4-8)5-6-10;1-2-4-5-3-1;1-2;;;;/h1-11,16,22,24,30,43H,12-15,17-21,23,25H2;4-7H,8-11H2,1-3H3;4-7,20H,8-12H2,1-3H3;4-7,12H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,5H2;1-4H2;2H,1H3;1H4;;;/q;;;;;;;;;;+1;-1
InChIKeyKKTDVQCXGHBDJY-UHFFFAOYSA-N
MW2115.40 g/mol
LogP19.96
Rot. Bonds18

About CID 158669149

CID 158669149 (PubChem CID 158669149) has the molecular formula C108H145BCl7N13NaO13 and a molecular weight of 2115.40 g/mol.

Molecular Properties

Compound NameCID 158669149
PubChem CID158669149
Molecular FormulaC108H145BCl7N13NaO13
Molecular Weight2115.40 g/mol
Exact Mass2110.89
IUPAC Name—
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C=O)(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(Cl)cc2)CC1.CO.N#CCc1ccc(Cl)cc1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Cc4cnn(C5CCN(Cc6ccccc6)CC5)c4)nc23)CC1.[B].[H-].[Na+]
InChIInChI=1S/C34H38ClN7O.C17H21ClN2O2.C17H24ClNO3.C17H22ClNO3.C9H17Cl2NO2.C8H6ClN.C4H8O.CH4O.CH4.B.Na.H/c35-29-10-8-28(9-11-29)34(25-43)14-19-40(20-15-34)31-7-4-16-41-33(31)37-32(38-41)21-27-22-36-42(24-27)30-12-17-39(18-13-30)23-26-5-2-1-3-6-26;1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;2*1-16(2,3)22-15(21)19-10-8-17(12-20,9-11-19)13-4-6-14(18)7-5-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-7(2-4-8)5-6-10;1-2-4-5-3-1;1-2;;;;/h1-11,16,22,24,30,43H,12-15,17-21,23,25H2;4-7H,8-11H2,1-3H3;4-7,20H,8-12H2,1-3H3;4-7,12H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,5H2;1-4H2;2H,1H3;1H4;;;/q;;;;;;;;;;+1;-1
InChIKeyKKTDVQCXGHBDJY-UHFFFAOYSA-N
XLogP19.96
TPSA307.22 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002115.40
LogP ≤ 519.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze CID 158669149 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158669149?
The IUPAC name of CID 158669149 (CID 158669149) is not available.
What is the SMILES notation for CID 158669149?
The canonical SMILES for CID 158669149 is C.C1CCOC1.CC(C)(C)OC(=O)N(CCCl)CCCl.CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(C=O)(c2ccc(Cl)cc2)CC1.CC(C)(C)OC(=O)N1CCC(CO)(c2ccc(Cl)cc2)CC1.CO.N#CCc1ccc(Cl)cc1.OCC1(c2ccc(Cl)cc2)CCN(c2cccn3nc(Cc4cnn(C5CCN(Cc6ccccc6)CC5)c4)nc23)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 158669149?
The InChIKey is KKTDVQCXGHBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN7O.C17H21ClN2O2.C17H24ClNO3.C17H22ClNO3.C9H17Cl2NO2.C8H6ClN.C4H8O.CH4O.CH4.B.Na.H/c35-29-10-8-28(9-11-29)34(25-43)14-19-40(20-15-34)31-7-4-16-41-33(31)37-32(38-41)21-27-22-36-42(24-27)30-12-17-39(18-13-30)23-26-5-2-1-3-6-26;1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;2*1-16(2,3)22-15(21)19-10-8-17(12-20,9-11-19)13-4-6-14(18)7-5-13;1-9(2,3)14-8(13)12(6-4-10)7-5-11;9-8-3-1-7(2-4-8)5-6-10;1-2-4-5-3-1;1-2;;;;/h1-11,16,22,24,30,43H,12-15,17-21,23,25H2;4-7H,8-11H2,1-3H3;4-7,20H,8-12H2,1-3H3;4-7,12H,8-11H2,1-3H3;4-7H2,1-3H3;1-4H,5H2;1-4H2;2H,1H3;1H4;;;/q;;;;;;;;;;+1;-1.
What are the key properties of CID 158669149?
CID 158669149 has a molecular weight of 2115.40 g/mol, XLogP of 19.96, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158669149 is sourced from PubChem (CID 158669149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).