CID 163933408

C183H220BBrCl5N20NaO34Re2-3 — CID 163933408

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)CBr.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(CC(=O)O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(COC=O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(Cc1ccccn1)CC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCNCc1ccccn1)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/C36H45ClN4O2.2C33H37ClN4O4.C31H35ClN4O2.C25H30ClN3O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.Na.3H2O.2Re/c1-26-13-18-33-32(22-26)31(27(2)41(33)35(43)28-14-16-29(37)17-15-28)23-34(42)39-20-9-6-7-11-21-40(25-36(3,4)5)24-30-12-8-10-19-38-30;1-24-10-15-31-30(19-24)29(25(2)38(31)33(41)26-11-13-27(34)14-12-26)20-32(40)36-17-6-3-4-8-18-37(22-42-23-39)21-28-9-5-7-16-35-28;1-23-10-15-30-29(19-23)28(24(2)38(30)33(42)25-11-13-26(34)14-12-25)20-31(39)36-17-6-3-4-8-18-37(22-32(40)41)21-27-9-5-7-16-35-27;1-22-10-15-29-28(19-22)27(23(2)36(29)31(38)24-11-13-25(32)14-12-24)20-30(37)35-18-7-4-3-6-16-33-21-26-9-5-8-17-34-26;1-17-7-12-23-22(15-17)21(16-24(30)28-14-6-4-3-5-13-27)18(2)29(23)25(31)19-8-10-20(26)11-9-19;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;;;;;;/h8,10,12-19,22H,6-7,9,11,20-21,23-25H2,1-5H3,(H,39,42);5,7,9-16,19,23H,3-4,6,8,17-18,20-22H2,1-2H3,(H,36,40);5,7,9-16,19H,3-4,6,8,17-18,20-22H2,1-2H3,(H,36,39)(H,40,41);5,8-15,17,19,33H,3-4,6-7,16,18,20-21H2,1-2H3,(H,35,37);7-12,15H,3-6,13-14,16,27H2,1-2H3,(H,28,30);4H2,1-3H3;2-5H,1H3;1-2H3;1H3;;3*1H;;;;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;+1;;;;;
InChIKeyOGNQWGPYMAINTA-UHFFFAOYSA-N
MW3907.26 g/mol
LogP25.67
Rot. Bonds65

About CID 163933408

CID 163933408 (PubChem CID 163933408) has the molecular formula C183H220BBrCl5N20NaO34Re2-3 and a molecular weight of 3907.26 g/mol.

Molecular Properties

Compound NameCID 163933408
PubChem CID163933408
Molecular FormulaC183H220BBrCl5N20NaO34Re2-3
Molecular Weight3907.26 g/mol
Exact Mass3903.28
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)CBr.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(CC(=O)O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(COC=O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(Cc1ccccn1)CC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCNCc1ccccn1)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/C36H45ClN4O2.2C33H37ClN4O4.C31H35ClN4O2.C25H30ClN3O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.Na.3H2O.2Re/c1-26-13-18-33-32(22-26)31(27(2)41(33)35(43)28-14-16-29(37)17-15-28)23-34(42)39-20-9-6-7-11-21-40(25-36(3,4)5)24-30-12-8-10-19-38-30;1-24-10-15-31-30(19-24)29(25(2)38(31)33(41)26-11-13-27(34)14-12-26)20-32(40)36-17-6-3-4-8-18-37(22-42-23-39)21-28-9-5-7-16-35-28;1-23-10-15-30-29(19-23)28(24(2)38(30)33(42)25-11-13-26(34)14-12-25)20-31(39)36-17-6-3-4-8-18-37(22-32(40)41)21-27-9-5-7-16-35-27;1-22-10-15-29-28(19-22)27(23(2)36(29)31(38)24-11-13-25(32)14-12-24)20-30(37)35-18-7-4-3-6-16-33-21-26-9-5-8-17-34-26;1-17-7-12-23-22(15-17)21(16-24(30)28-14-6-4-3-5-13-27)18(2)29(23)25(31)19-8-10-20(26)11-9-19;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;;;;;;/h8,10,12-19,22H,6-7,9,11,20-21,23-25H2,1-5H3,(H,39,42);5,7,9-16,19,23H,3-4,6,8,17-18,20-22H2,1-2H3,(H,36,40);5,7,9-16,19H,3-4,6,8,17-18,20-22H2,1-2H3,(H,36,39)(H,40,41);5,8-15,17,19,33H,3-4,6-7,16,18,20-21H2,1-2H3,(H,35,37);7-12,15H,3-6,13-14,16,27H2,1-2H3,(H,28,30);4H2,1-3H3;2-5H,1H3;1-2H3;1H3;;3*1H;;;;;3*1H2;;/q;;;;;;;;-1;;3*-1;;;;+1;;;;;
InChIKeyOGNQWGPYMAINTA-UHFFFAOYSA-N
XLogP25.67
TPSA785.30 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds65
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003907.26
LogP ≤ 525.67
H-Bond Donors ≤ 58
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 163933408?
The IUPAC name of CID 163933408 (CID 163933408) is not available.
What is the SMILES notation for CID 163933408?
The canonical SMILES for CID 163933408 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)CBr.COc1ccccn1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(CC(=O)O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(COC=O)Cc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN(Cc1ccccn1)CC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCN)c(C)n2C(=O)c1ccc(Cl)cc1.Cc1ccc2c(c1)c(CC(=O)NCCCCCCNCc1ccccn1)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 163933408?
The InChIKey is OGNQWGPYMAINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClN4O2.2C33H37ClN4O4.C31H35ClN4O2.C25H30ClN3O2.C6H11BrO2.C6H7NO.C4H6O4.C2H3BO2.CO2.3CHO.3CO.Na.3H2O.2Re/c1-26-13-18-33-32(22-26)31(27(2)41(33)35(43)28-14-16-29(37)17-15-28)23-34(42)39-20-9-6-7-11-21-40(25-36(3,4)5)24-30-12-8-10-19-38-30;1-24-10-15-31-30(19-24)29(25(2)38(31)33(41)26-11-13-27(34)14-12-26)20-32(40)36-17-6-3-4-8-18-37(22-42-23-39)21-28-9-5-7-16-35-28;1-23-10-15-30-29(19-23)28(24(2)38(30)33(42)25-11-13-26(34)14-12-25)20-31(39)36-17-6-3-4-8-18-37(22-32(40)41)21-27-9-5-7-16-35-27;1-22-10-15-29-28(19-22)27(23(2)36(29)31(38)24-11-13-25(32)14-12-24)20-30(37)35-18-7-4-3-6-16-33-21-26-9-5-8-17-34-26;1-17-7-12-23-22(15-17)21(16-24(30)28-14-6-4-3-5-13-27)18(2)29(23)25(31)19-8-10-20(26)11-9-19;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;;;;;;/h8,10,12-19,22H,6-7,9,11,20-21,23-25H2,1-5H3,(H,39,42);5,7,9-16,19,23H,3-4,6,8,17-18,20-22H2,1-2H3,(H,36,40);5,7,9-16,19H,3-4,6,8,17-18,20-22H2,1-2H3,(H,36,39)(H,40,41);5,8-15,17,19,33H,3-4,6-7,16,18,20-21H2,1-2H3,(H,35,37);7-12,15H,3-6,13-14,16,27H2,1-2H3,(H,28,30);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 163933408?
CID 163933408 has a molecular weight of 3907.26 g/mol, XLogP of 25.67, 65 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163933408 is sourced from PubChem (CID 163933408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).