CID 159563987

C189H229BBrCl5N15NaO34Re2-3 — CID 159563987

IUPAC—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)CBr.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(CC(=O)O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(COC=O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(Cc1ccccn1)CC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCNCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.O=C=O.[B-]OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH-]=O.[CH-]=O.[Na+].[Re].[Re]
InChIInChI=1S/C37H46ClN3O2.2C34H38ClN3O4.C32H36ClN3O2.C26H31ClN2O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.CH4.Na.3H2O.2Re/c1-27-15-20-35-34(23-27)33(28(2)41(35)36(43)29-16-18-30(38)19-17-29)24-32(42)14-9-7-6-8-12-22-40(26-37(3,4)5)25-31-13-10-11-21-39-31;1-25-12-17-33-32(20-25)31(26(2)38(33)34(41)27-13-15-28(35)16-14-27)21-30(40)11-6-4-3-5-9-19-37(23-42-24-39)22-29-10-7-8-18-36-29;1-24-12-17-32-31(20-24)30(25(2)38(32)34(42)26-13-15-27(35)16-14-26)21-29(39)11-6-4-3-5-9-19-37(23-33(40)41)22-28-10-7-8-18-36-28;1-23-12-17-31-30(20-23)29(24(2)36(31)32(38)25-13-15-26(33)16-14-25)21-28(37)11-6-4-3-5-8-18-34-22-27-10-7-9-19-35-27;1-18-9-14-25-24(16-18)23(17-22(30)8-6-4-3-5-7-15-28)19(2)29(25)26(31)20-10-12-21(27)13-11-20;1-6(2,3)9-5(8)4-7;1-8-6-4-2-3-5-7-6;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;6*1-2;;;;;;;/h10-11,13,15-21,23H,6-9,12,14,22,24-26H2,1-5H3;7-8,10,12-18,20,24H,3-6,9,11,19,21-23H2,1-2H3;7-8,10,12-18,20H,3-6,9,11,19,21-23H2,1-2H3,(H,40,41);7,9-10,12-17,19-20,34H,3-6,8,11,18,21-22H2,1-2H3;9-14,16H,3-8,15,17,28H2,1-2H3;4H2,1-3H3;2-5H,1H3;1-2H3;1H3;;3*1H;;;;1H4;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;;+1;;;;;
InChIKeyJFECHKQEUZBPAD-UHFFFAOYSA-N
MW3918.37 g/mol
LogP32.47
Rot. Bonds70

About CID 159563987

CID 159563987 (PubChem CID 159563987) has the molecular formula C189H229BBrCl5N15NaO34Re2-3 and a molecular weight of 3918.37 g/mol.

Molecular Properties

Compound NameCID 159563987
PubChem CID159563987
Molecular FormulaC189H229BBrCl5N15NaO34Re2-3
Molecular Weight3918.37 g/mol
Exact Mass3914.34
IUPAC Name—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)CBr.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(CC(=O)O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(COC=O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(Cc1ccccn1)CC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCNCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.O=C=O.[B-]OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH-]=O.[CH-]=O.[Na+].[Re].[Re]
InChIInChI=1S/C37H46ClN3O2.2C34H38ClN3O4.C32H36ClN3O2.C26H31ClN2O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.CH4.Na.3H2O.2Re/c1-27-15-20-35-34(23-27)33(28(2)41(35)36(43)29-16-18-30(38)19-17-29)24-32(42)14-9-7-6-8-12-22-40(26-37(3,4)5)25-31-13-10-11-21-39-31;1-25-12-17-33-32(20-25)31(26(2)38(33)34(41)27-13-15-28(35)16-14-27)21-30(40)11-6-4-3-5-9-19-37(23-42-24-39)22-29-10-7-8-18-36-29;1-24-12-17-32-31(20-24)30(25(2)38(32)34(42)26-13-15-27(35)16-14-26)21-29(39)11-6-4-3-5-9-19-37(23-33(40)41)22-28-10-7-8-18-36-28;1-23-12-17-31-30(20-23)29(24(2)36(31)32(38)25-13-15-26(33)16-14-25)21-28(37)11-6-4-3-5-8-18-34-22-27-10-7-9-19-35-27;1-18-9-14-25-24(16-18)23(17-22(30)8-6-4-3-5-7-15-28)19(2)29(25)26(31)20-10-12-21(27)13-11-20;1-6(2,3)9-5(8)4-7;1-8-6-4-2-3-5-7-6;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;6*1-2;;;;;;;/h10-11,13,15-21,23H,6-9,12,14,22,24-26H2,1-5H3;7-8,10,12-18,20,24H,3-6,9,11,19,21-23H2,1-2H3;7-8,10,12-18,20H,3-6,9,11,19,21-23H2,1-2H3,(H,40,41);7,9-10,12-17,19-20,34H,3-6,8,11,18,21-22H2,1-2H3;9-14,16H,3-8,15,17,28H2,1-2H3;4H2,1-3H3;2-5H,1H3;1-2H3;1H3;;3*1H;;;;1H4;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;;+1;;;;;
InChIKeyJFECHKQEUZBPAD-UHFFFAOYSA-N
XLogP32.47
TPSA725.15 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds70
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003918.37
LogP ≤ 532.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159563987?
The IUPAC name of CID 159563987 (CID 159563987) is not available.
What is the SMILES notation for CID 159563987?
The canonical SMILES for CID 159563987 is C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)CBr.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(CC(=O)O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(COC=O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN(Cc1ccccn1)CC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)CCCCCCCNCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.O.O.O.O=C=O.[B-]OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH-]=O.[CH-]=O.[CH-]=O.[Na+].[Re].[Re].
What is the InChIKey of CID 159563987?
The InChIKey is JFECHKQEUZBPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O2.2C34H38ClN3O4.C32H36ClN3O2.C26H31ClN2O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.CH4.Na.3H2O.2Re/c1-27-15-20-35-34(23-27)33(28(2)41(35)36(43)29-16-18-30(38)19-17-29)24-32(42)14-9-7-6-8-12-22-40(26-37(3,4)5)25-31-13-10-11-21-39-31;1-25-12-17-33-32(20-25)31(26(2)38(33)34(41)27-13-15-28(35)16-14-27)21-30(40)11-6-4-3-5-9-19-37(23-42-24-39)22-29-10-7-8-18-36-29;1-24-12-17-32-31(20-24)30(25(2)38(32)34(42)26-13-15-27(35)16-14-26)21-29(39)11-6-4-3-5-9-19-37(23-33(40)41)22-28-10-7-8-18-36-28;1-23-12-17-31-30(20-23)29(24(2)36(31)32(38)25-13-15-26(33)16-14-25)21-28(37)11-6-4-3-5-8-18-34-22-27-10-7-9-19-35-27;1-18-9-14-25-24(16-18)23(17-22(30)8-6-4-3-5-7-15-28)19(2)29(25)26(31)20-10-12-21(27)13-11-20;1-6(2,3)9-5(8)4-7;1-8-6-4-2-3-5-7-6;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;6*1-2;;;;;;;/h10-11,13,15-21,23H,6-9,12,14,22,24-26H2,1-5H3;7-8,10,12-18,20,24H,3-6,9,11,19,21-23H2,1-2H3;7-8,10,12-18,20H,3-6,9,11,19,21-23H2,1-2H3,(H,40,41);7,9-10,12-17,19-20,34H,3-6,8,11,18,21-22H2,1-2H3;9-14,16H,3-8,15,17,28H2,1-2H3;4H2,1-3H3;2-5H,1H3;1-2H3;1H3;;3*1H;;;;1H4;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;;+1;;;;;.
What are the key properties of CID 159563987?
CID 159563987 has a molecular weight of 3918.37 g/mol, XLogP of 32.47, 70 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159563987 is sourced from PubChem (CID 159563987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).