CID 159955637

C188H225BBrCl5N15NaO34Re2-3 — CID 159955637

IUPAC—
SMILESCC(=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.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;;;;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;+1;;;;;
InChIKeyATLWEBFRUIUITI-UHFFFAOYSA-N
MW3902.32 g/mol
LogP31.84
Rot. Bonds70

About CID 159955637

CID 159955637 (PubChem CID 159955637) has the molecular formula C188H225BBrCl5N15NaO34Re2-3 and a molecular weight of 3902.32 g/mol.

Molecular Properties

Compound NameCID 159955637
PubChem CID159955637
Molecular FormulaC188H225BBrCl5N15NaO34Re2-3
Molecular Weight3902.32 g/mol
Exact Mass3898.31
IUPAC Name—
SMILESCC(=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.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;;;;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;+1;;;;;
InChIKeyATLWEBFRUIUITI-UHFFFAOYSA-N
XLogP31.84
TPSA725.15 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds70
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003902.32
LogP ≤ 531.84
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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Related Compounds

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CID 164134513
CID 164134513

Frequently Asked Questions

What is the IUPAC name of CID 159955637?
The IUPAC name of CID 159955637 (CID 159955637) is not available.
What is the SMILES notation for CID 159955637?
The canonical SMILES for CID 159955637 is 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 159955637?
The InChIKey is ATLWEBFRUIUITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46ClN3O2.2C34H38ClN3O4.C32H36ClN3O2.C26H31ClN2O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.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;;;;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;+1;;;;;.
What are the key properties of CID 159955637?
CID 159955637 has a molecular weight of 3902.32 g/mol, XLogP of 31.84, 70 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159955637 is sourced from PubChem (CID 159955637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).