CID 157253491

C144H147B2Br2Cl6F6LiN19O23S7 — CID 157253491

IUPAC—
SMILESBrc1cscn1.C1CCOC1.COC(=O)c1ccc2nc(CN3CC=C(B4OC(C)(C)C(C)(C)O4)CC3)n(CC3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.Fc1cc(Cl)ccc1OCc1cscn1.Fc1cc(Cl)ccc1OCc1ncsc1Br.O.O=C(O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.OCc1ccc(Cl)cc1F.[B]=NS.[Li+].[OH-]
InChIInChI=1S/C29H28ClFN4O4S.2C28H26ClFN4O4S.C25H34BN3O5.C10H6BrClFNOS.C10H7ClFNOS.C7H6ClFO.C4H8O.C3H2BrNS.BHNS.Li.2H2O/c1-37-29(36)19-3-5-24-25(12-19)35(14-22-8-11-38-22)26(33-24)15-34-9-6-18(7-10-34)27-28(32-17-40-27)39-16-20-2-4-21(30)13-23(20)31;2*29-20-3-1-19(22(30)12-20)15-38-27-26(39-16-31-27)17-5-8-33(9-6-17)14-25-32-23-4-2-18(28(35)36)11-24(23)34(25)13-21-7-10-37-21;1-24(2)25(3,4)34-26(33-24)18-8-11-28(12-9-18)16-22-27-20-7-6-17(23(30)31-5)14-21(20)29(22)15-19-10-13-32-19;11-10-8(14-5-16-10)4-15-9-2-1-6(12)3-7(9)13;11-7-1-2-10(9(12)3-7)14-4-8-5-15-6-13-8;8-6-2-1-5(4-10)7(9)3-6;1-2-4-5-3-1;4-3-1-6-2-5-3;1-2-3;;;/h2-6,12-13,17,22H,7-11,14-16H2,1H3;2*1-5,11-12,16,21H,6-10,13-15H2,(H,35,36);6-8,14,19H,9-13,15-16H2,1-5H3;1-3,5H,4H2;1-3,5-6H,4H2;1-3,10H,4H2;1-4H2;1-2H;3H;;2*1H2/q;;;;;;;;;;+1;;/p-1
InChIKeyMKSZHAMBKRRNHQ-UHFFFAOYSA-M
MW3251.42 g/mol
LogP29.04
Rot. Bonds40

About CID 157253491

CID 157253491 (PubChem CID 157253491) has the molecular formula C144H147B2Br2Cl6F6LiN19O23S7 and a molecular weight of 3251.42 g/mol.

Molecular Properties

Compound NameCID 157253491
PubChem CID157253491
Molecular FormulaC144H147B2Br2Cl6F6LiN19O23S7
Molecular Weight3251.42 g/mol
Exact Mass3244.57
IUPAC Name—
SMILESBrc1cscn1.C1CCOC1.COC(=O)c1ccc2nc(CN3CC=C(B4OC(C)(C)C(C)(C)O4)CC3)n(CC3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.Fc1cc(Cl)ccc1OCc1cscn1.Fc1cc(Cl)ccc1OCc1ncsc1Br.O.O=C(O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.OCc1ccc(Cl)cc1F.[B]=NS.[Li+].[OH-]
InChIInChI=1S/C29H28ClFN4O4S.2C28H26ClFN4O4S.C25H34BN3O5.C10H6BrClFNOS.C10H7ClFNOS.C7H6ClFO.C4H8O.C3H2BrNS.BHNS.Li.2H2O/c1-37-29(36)19-3-5-24-25(12-19)35(14-22-8-11-38-22)26(33-24)15-34-9-6-18(7-10-34)27-28(32-17-40-27)39-16-20-2-4-21(30)13-23(20)31;2*29-20-3-1-19(22(30)12-20)15-38-27-26(39-16-31-27)17-5-8-33(9-6-17)14-25-32-23-4-2-18(28(35)36)11-24(23)34(25)13-21-7-10-37-21;1-24(2)25(3,4)34-26(33-24)18-8-11-28(12-9-18)16-22-27-20-7-6-17(23(30)31-5)14-21(20)29(22)15-19-10-13-32-19;11-10-8(14-5-16-10)4-15-9-2-1-6(12)3-7(9)13;11-7-1-2-10(9(12)3-7)14-4-8-5-15-6-13-8;8-6-2-1-5(4-10)7(9)3-6;1-2-4-5-3-1;4-3-1-6-2-5-3;1-2-3;;;/h2-6,12-13,17,22H,7-11,14-16H2,1H3;2*1-5,11-12,16,21H,6-10,13-15H2,(H,35,36);6-8,14,19H,9-13,15-16H2,1-5H3;1-3,5H,4H2;1-3,5-6H,4H2;1-3,10H,4H2;1-4H2;1-2H;3H;;2*1H2/q;;;;;;;;;;+1;;/p-1
InChIKeyMKSZHAMBKRRNHQ-UHFFFAOYSA-M
XLogP29.04
TPSA493.63 Ų
H-Bond Donors4
H-Bond Acceptors46
Rotatable Bonds40
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003251.42
LogP ≤ 529.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157253491?
The IUPAC name of CID 157253491 (CID 157253491) is not available.
What is the SMILES notation for CID 157253491?
The canonical SMILES for CID 157253491 is Brc1cscn1.C1CCOC1.COC(=O)c1ccc2nc(CN3CC=C(B4OC(C)(C)C(C)(C)O4)CC3)n(CC3CCO3)c2c1.COC(=O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.Fc1cc(Cl)ccc1OCc1cscn1.Fc1cc(Cl)ccc1OCc1ncsc1Br.O.O=C(O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CC=C(c4scnc4OCc4ccc(Cl)cc4F)CC3)n(CC3CCO3)c2c1.OCc1ccc(Cl)cc1F.[B]=NS.[Li+].[OH-].
What is the InChIKey of CID 157253491?
The InChIKey is MKSZHAMBKRRNHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28ClFN4O4S.2C28H26ClFN4O4S.C25H34BN3O5.C10H6BrClFNOS.C10H7ClFNOS.C7H6ClFO.C4H8O.C3H2BrNS.BHNS.Li.2H2O/c1-37-29(36)19-3-5-24-25(12-19)35(14-22-8-11-38-22)26(33-24)15-34-9-6-18(7-10-34)27-28(32-17-40-27)39-16-20-2-4-21(30)13-23(20)31;2*29-20-3-1-19(22(30)12-20)15-38-27-26(39-16-31-27)17-5-8-33(9-6-17)14-25-32-23-4-2-18(28(35)36)11-24(23)34(25)13-21-7-10-37-21;1-24(2)25(3,4)34-26(33-24)18-8-11-28(12-9-18)16-22-27-20-7-6-17(23(30)31-5)14-21(20)29(22)15-19-10-13-32-19;11-10-8(14-5-16-10)4-15-9-2-1-6(12)3-7(9)13;11-7-1-2-10(9(12)3-7)14-4-8-5-15-6-13-8;8-6-2-1-5(4-10)7(9)3-6;1-2-4-5-3-1;4-3-1-6-2-5-3;1-2-3;;;/h2-6,12-13,17,22H,7-11,14-16H2,1H3;2*1-5,11-12,16,21H,6-10,13-15H2,(H,35,36);6-8,14,19H,9-13,15-16H2,1-5H3;1-3,5H,4H2;1-3,5-6H,4H2;1-3,10H,4H2;1-4H2;1-2H;3H;;2*1H2/q;;;;;;;;;;+1;;/p-1.
What are the key properties of CID 157253491?
CID 157253491 has a molecular weight of 3251.42 g/mol, XLogP of 29.04, 40 rotatable bonds, 4 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157253491 is sourced from PubChem (CID 157253491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).