CID 158445528

C195H264AlCl4LiMnN41O33 — CID 158445528

IUPAC—
SMILESC.C.C.C1CCOC1.CCOC(=O)c1ccc2[nH]c(=O)[nH]c2c1.CCOC(=O)c1ccc2c(c1)nc(NCCCN1CCOCC1)n2Cc1nc(C)ccc1O.CCOC(=O)c1ccc2nc(Cl)[nH]c2c1.CCOC(=O)c1ccc2nc(NCCCN3CCOCC3)[nH]c2c1.CCOC(=O)c1ccc2nc(NCCCN3CCOCC3)n(Cc3nc(C)ccc3O)c2c1.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(C=O)ccc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(CO)ccc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C=O)cc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CO)cc32)n1.ClCCl.NCCCN1CCOCC1.O=[Mn]=O.[Al].[H-].[Li+]
InChIInChI=1S/2C24H31N5O4.C22H29N5O3.C22H27N5O3.C22H29N5O3.C22H27N5O3.C17H24N4O3.C10H9ClN2O2.C10H10N2O3.C7H8ClNO.C7H16N2O.C4H8O.CH2Cl2.3CH4.Al.Li.Mn.2O.H/c1-3-33-23(31)18-6-7-21-19(15-18)27-24(25-9-4-10-28-11-13-32-14-12-28)29(21)16-20-22(30)8-5-17(2)26-20;1-3-33-23(31)18-6-7-19-21(15-18)29(16-20-22(30)8-5-17(2)26-20)24(27-19)25-9-4-10-28-11-13-32-14-12-28;2*1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;2*1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-2-24-16(22)13-4-5-14-15(12-13)20-17(19-14)18-6-3-7-21-8-10-23-11-9-21;1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;2-1-3;;;;;;;;;/h2*5-8,15,30H,3-4,9-14,16H2,1-2H3,(H,25,27);3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);4-5,12H,2-3,6-11H2,1H3,(H2,18,19,20);3-5H,2H2,1H3,(H,12,13);3-5H,2H2,1H3,(H2,11,12,14);2-3,10H,4H2,1H3;1-8H2;1-4H2;1H2;3*1H4;;;;;;/q;;;;;;;;;;;;;;;;;+1;;;;-1
InChIKeyWKNYUPLJHNWZGM-UHFFFAOYSA-N
MW3941.18 g/mol
LogP22.15
Rot. Bonds65

About CID 158445528

CID 158445528 (PubChem CID 158445528) has the molecular formula C195H264AlCl4LiMnN41O33 and a molecular weight of 3941.18 g/mol.

Molecular Properties

Compound NameCID 158445528
PubChem CID158445528
Molecular FormulaC195H264AlCl4LiMnN41O33
Molecular Weight3941.18 g/mol
Exact Mass3936.84
IUPAC Name—
SMILESC.C.C.C1CCOC1.CCOC(=O)c1ccc2[nH]c(=O)[nH]c2c1.CCOC(=O)c1ccc2c(c1)nc(NCCCN1CCOCC1)n2Cc1nc(C)ccc1O.CCOC(=O)c1ccc2nc(Cl)[nH]c2c1.CCOC(=O)c1ccc2nc(NCCCN3CCOCC3)[nH]c2c1.CCOC(=O)c1ccc2nc(NCCCN3CCOCC3)n(Cc3nc(C)ccc3O)c2c1.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(C=O)ccc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(CO)ccc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C=O)cc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CO)cc32)n1.ClCCl.NCCCN1CCOCC1.O=[Mn]=O.[Al].[H-].[Li+]
InChIInChI=1S/2C24H31N5O4.C22H29N5O3.C22H27N5O3.C22H29N5O3.C22H27N5O3.C17H24N4O3.C10H9ClN2O2.C10H10N2O3.C7H8ClNO.C7H16N2O.C4H8O.CH2Cl2.3CH4.Al.Li.Mn.2O.H/c1-3-33-23(31)18-6-7-21-19(15-18)27-24(25-9-4-10-28-11-13-32-14-12-28)29(21)16-20-22(30)8-5-17(2)26-20;1-3-33-23(31)18-6-7-19-21(15-18)29(16-20-22(30)8-5-17(2)26-20)24(27-19)25-9-4-10-28-11-13-32-14-12-28;2*1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;2*1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-2-24-16(22)13-4-5-14-15(12-13)20-17(19-14)18-6-3-7-21-8-10-23-11-9-21;1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;2-1-3;;;;;;;;;/h2*5-8,15,30H,3-4,9-14,16H2,1-2H3,(H,25,27);3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);4-5,12H,2-3,6-11H2,1H3,(H2,18,19,20);3-5H,2H2,1H3,(H,12,13);3-5H,2H2,1H3,(H2,11,12,14);2-3,10H,4H2,1H3;1-8H2;1-4H2;1H2;3*1H4;;;;;;/q;;;;;;;;;;;;;;;;;+1;;;;-1
InChIKeyWKNYUPLJHNWZGM-UHFFFAOYSA-N
XLogP22.15
TPSA904.23 Ų
H-Bond Donors21
H-Bond Acceptors70
Rotatable Bonds65
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003941.18
LogP ≤ 522.15
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1070

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158445528?
The IUPAC name of CID 158445528 (CID 158445528) is not available.
What is the SMILES notation for CID 158445528?
The canonical SMILES for CID 158445528 is C.C.C.C1CCOC1.CCOC(=O)c1ccc2[nH]c(=O)[nH]c2c1.CCOC(=O)c1ccc2c(c1)nc(NCCCN1CCOCC1)n2Cc1nc(C)ccc1O.CCOC(=O)c1ccc2nc(Cl)[nH]c2c1.CCOC(=O)c1ccc2nc(NCCCN3CCOCC3)[nH]c2c1.CCOC(=O)c1ccc2nc(NCCCN3CCOCC3)n(Cc3nc(C)ccc3O)c2c1.Cc1ccc(O)c(CCl)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(C=O)ccc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3cc(CO)ccc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C=O)cc32)n1.Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CO)cc32)n1.ClCCl.NCCCN1CCOCC1.O=[Mn]=O.[Al].[H-].[Li+].
What is the InChIKey of CID 158445528?
The InChIKey is WKNYUPLJHNWZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H31N5O4.C22H29N5O3.C22H27N5O3.C22H29N5O3.C22H27N5O3.C17H24N4O3.C10H9ClN2O2.C10H10N2O3.C7H8ClNO.C7H16N2O.C4H8O.CH2Cl2.3CH4.Al.Li.Mn.2O.H/c1-3-33-23(31)18-6-7-21-19(15-18)27-24(25-9-4-10-28-11-13-32-14-12-28)29(21)16-20-22(30)8-5-17(2)26-20;1-3-33-23(31)18-6-7-19-21(15-18)29(16-20-22(30)8-5-17(2)26-20)24(27-19)25-9-4-10-28-11-13-32-14-12-28;2*1-16-3-6-21(29)19(24-16)14-27-20-5-4-17(15-28)13-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;2*1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-2-24-16(22)13-4-5-14-15(12-13)20-17(19-14)18-6-3-7-21-8-10-23-11-9-21;1-2-15-9(14)6-3-4-7-8(5-6)13-10(11)12-7;1-2-15-9(13)6-3-4-7-8(5-6)12-10(14)11-7;1-5-2-3-7(10)6(4-8)9-5;8-2-1-3-9-4-6-10-7-5-9;1-2-4-5-3-1;2-1-3;;;;;;;;;/h2*5-8,15,30H,3-4,9-14,16H2,1-2H3,(H,25,27);3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);3-6,13,28-29H,2,7-12,14-15H2,1H3,(H,23,25);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);4-5,12H,2-3,6-11H2,1H3,(H2,18,19,20);3-5H,2H2,1H3,(H,12,13);3-5H,2H2,1H3,(H2,11,12,14);2-3,10H,4H2,1H3;1-8H2;1-4H2;1H2;3*1H4;;;;;;/q;;;;;;;;;;;;;;;;;+1;;;;-1.
What are the key properties of CID 158445528?
CID 158445528 has a molecular weight of 3941.18 g/mol, XLogP of 22.15, 65 rotatable bonds, 21 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158445528 is sourced from PubChem (CID 158445528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).