CID 157446403

C140H143B3Br5LiN25O19 — CID 157446403

IUPAC—
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C.C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1)NC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.C=C(C)C(=O)NCCCCC(=O)C(N)CCCCN.CCOC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.CCOC(=O)c1cncc(Br)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cncc(-c2cccnc2)c1.O[B]Oc1cccnc1.[Li+].[OH-]
InChIInChI=1S/C46H45N9O4.C18H15N3O2.C16H11N3O2.C14H27N3O2.C10H9BN2O2.C10H7BrN2.C8H8BrNO2.C7H8BBrO2.C5H5BNO2.C5H3Br2N.CH4.Li.H2O/c1-31(2)44(57)53-15-6-4-12-43(56)42(55-46(59)41-20-39(28-52-30-41)37-18-35(24-50-26-37)33-10-8-14-48-22-33)11-3-5-16-54-45(58)40-19-38(27-51-29-40)36-17-34(23-49-25-36)32-9-7-13-47-21-32;1-2-23-18(22)17-7-16(11-21-12-17)15-6-14(9-20-10-15)13-4-3-5-19-8-13;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-11(2)14(19)17-10-6-4-8-13(18)12(16)7-3-5-9-15;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-2-12-8(11)6-3-7(9)5-10-4-6;9-5-6-3-1-2-4-7(6)8(10)11;8-6-9-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h7-10,13-14,17-30,42H,1,3-6,11-12,15-16H2,2H3,(H,53,57)(H,54,58)(H,55,59);3-12H,2H2,1H3;1-10H,(H,20,21);12H,1,3-10,15-16H2,2H3,(H,17,19);1-7,14-15H;1-7H;3-5H,2H2,1H3;1-4,10-11H,5H2;1-4,8H;1-3H;1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyQXFDRFHMZQJWGX-UHFFFAOYSA-M
MW2918.74 g/mol
LogP19.08
Rot. Bonds46

About CID 157446403

CID 157446403 (PubChem CID 157446403) has the molecular formula C140H143B3Br5LiN25O19 and a molecular weight of 2918.74 g/mol.

Molecular Properties

Compound NameCID 157446403
PubChem CID157446403
Molecular FormulaC140H143B3Br5LiN25O19
Molecular Weight2918.74 g/mol
Exact Mass2912.73
IUPAC Name—
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C.C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1)NC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.C=C(C)C(=O)NCCCCC(=O)C(N)CCCCN.CCOC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.CCOC(=O)c1cncc(Br)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cncc(-c2cccnc2)c1.O[B]Oc1cccnc1.[Li+].[OH-]
InChIInChI=1S/C46H45N9O4.C18H15N3O2.C16H11N3O2.C14H27N3O2.C10H9BN2O2.C10H7BrN2.C8H8BrNO2.C7H8BBrO2.C5H5BNO2.C5H3Br2N.CH4.Li.H2O/c1-31(2)44(57)53-15-6-4-12-43(56)42(55-46(59)41-20-39(28-52-30-41)37-18-35(24-50-26-37)33-10-8-14-48-22-33)11-3-5-16-54-45(58)40-19-38(27-51-29-40)36-17-34(23-49-25-36)32-9-7-13-47-21-32;1-2-23-18(22)17-7-16(11-21-12-17)15-6-14(9-20-10-15)13-4-3-5-19-8-13;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-11(2)14(19)17-10-6-4-8-13(18)12(16)7-3-5-9-15;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-2-12-8(11)6-3-7(9)5-10-4-6;9-5-6-3-1-2-4-7(6)8(10)11;8-6-9-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h7-10,13-14,17-30,42H,1,3-6,11-12,15-16H2,2H3,(H,53,57)(H,54,58)(H,55,59);3-12H,2H2,1H3;1-10H,(H,20,21);12H,1,3-10,15-16H2,2H3,(H,17,19);1-7,14-15H;1-7H;3-5H,2H2,1H3;1-4,10-11H,5H2;1-4,8H;1-3H;1H4;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyQXFDRFHMZQJWGX-UHFFFAOYSA-M
XLogP19.08
TPSA677.77 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds46
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002918.74
LogP ≤ 519.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze CID 157446403 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 157446403?
The IUPAC name of CID 157446403 (CID 157446403) is not available.
What is the SMILES notation for CID 157446403?
The canonical SMILES for CID 157446403 is Brc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.C.C=C(C)C(=O)NCCCCC(=O)C(CCCCNC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1)NC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.C=C(C)C(=O)NCCCCC(=O)C(N)CCCCN.CCOC(=O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.CCOC(=O)c1cncc(Br)c1.O=C(O)c1cncc(-c2cncc(-c3cccnc3)c2)c1.OB(O)c1ccccc1CBr.OB(O)c1cncc(-c2cccnc2)c1.O[B]Oc1cccnc1.[Li+].[OH-].
What is the InChIKey of CID 157446403?
The InChIKey is QXFDRFHMZQJWGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H45N9O4.C18H15N3O2.C16H11N3O2.C14H27N3O2.C10H9BN2O2.C10H7BrN2.C8H8BrNO2.C7H8BBrO2.C5H5BNO2.C5H3Br2N.CH4.Li.H2O/c1-31(2)44(57)53-15-6-4-12-43(56)42(55-46(59)41-20-39(28-52-30-41)37-18-35(24-50-26-37)33-10-8-14-48-22-33)11-3-5-16-54-45(58)40-19-38(27-51-29-40)36-17-34(23-49-25-36)32-9-7-13-47-21-32;1-2-23-18(22)17-7-16(11-21-12-17)15-6-14(9-20-10-15)13-4-3-5-19-8-13;20-16(21)15-5-14(9-19-10-15)13-4-12(7-18-8-13)11-2-1-3-17-6-11;1-11(2)14(19)17-10-6-4-8-13(18)12(16)7-3-5-9-15;14-11(15)10-4-9(6-13-7-10)8-2-1-3-12-5-8;11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;1-2-12-8(11)6-3-7(9)5-10-4-6;9-5-6-3-1-2-4-7(6)8(10)11;8-6-9-5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4;;;/h7-10,13-14,17-30,42H,1,3-6,11-12,15-16H2,2H3,(H,53,57)(H,54,58)(H,55,59);3-12H,2H2,1H3;1-10H,(H,20,21);12H,1,3-10,15-16H2,2H3,(H,17,19);1-7,14-15H;1-7H;3-5H,2H2,1H3;1-4,10-11H,5H2;1-4,8H;1-3H;1H4;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of CID 157446403?
CID 157446403 has a molecular weight of 2918.74 g/mol, XLogP of 19.08, 46 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157446403 is sourced from PubChem (CID 157446403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).