CID 159793162

C139H154BBrN23NaO17PdU — CID 159793162

IUPAC—
SMILESBrc1cccc2[nH]ncc12.C=CCC(C)O.CC(=O)CCCc1cccc2[nH]ncc12.CC(=O)O.CC(=O)O.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)CCCC4)cccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4cccnc4n3)cccc21.COc1ccc(C(CC(=O)O)n2ncc3c(CCCc4ccc5c(n4)CCCC5)cccc32)cn1.Nc1ncccc1C=O.[2H][B].[Na+].[OH-].[Pd].[U].c1cnc2nc(CCCc3cccc4[nH]ncc34)ccc2c1
InChIInChI=1S/C30H34N4O3.C29H29N5O3.C28H30N4O3.C18H16N4.C12H14N2O.C7H5BrN2.C6H6N2O.C5H10O.2C2H4O2.BH.Na.H2O.Pd.U/c1-3-37-30(35)18-28(23-15-17-29(36-2)31-19-23)34-27-13-7-10-21(25(27)20-32-34)9-6-11-24-16-14-22-8-4-5-12-26(22)33-24;1-3-37-28(35)17-26(22-13-15-27(36-2)31-18-22)34-25-11-5-8-20(24(25)19-32-34)7-4-10-23-14-12-21-9-6-16-30-29(21)33-23;1-35-27-15-13-21(17-29-27)26(16-28(33)34)32-25-11-5-8-19(23(25)18-30-32)7-4-9-22-14-12-20-6-2-3-10-24(20)31-22;1(4-13-5-2-8-17-16(13)12-20-22-17)7-15-10-9-14-6-3-11-19-18(14)21-15;1-9(15)4-2-5-10-6-3-7-12-11(10)8-13-14-12;8-6-2-1-3-7-5(6)4-9-10-7;7-6-5(4-9)2-1-3-8-6;1-3-4-5(2)6;2*1-2(3)4;;;;;/h7,10,13-17,19-20,28H,3-6,8-9,11-12,18H2,1-2H3;5-6,8-9,11-16,18-19,26H,3-4,7,10,17H2,1-2H3;5,8,11-15,17-18,26H,2-4,6-7,9-10,16H2,1H3,(H,33,34);2-3,5-6,8-12H,1,4,7H2,(H,20,22);3,6-8H,2,4-5H2,1H3,(H,13,14);1-4H,(H,9,10);1-4H,(H2,7,8);3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);1H;;1H2;;/q;;;;;;;;;;;+1;;;/p-1/i;;;;;;;;;;1D;;;;
InChIKeyQYNHCGYCHGALGW-VEMOGMQLSA-M
MW2878.07 g/mol
LogP21.74
Rot. Bonds40

About CID 159793162

CID 159793162 (PubChem CID 159793162) has the molecular formula C139H154BBrN23NaO17PdU and a molecular weight of 2878.07 g/mol.

Molecular Properties

Compound NameCID 159793162
PubChem CID159793162
Molecular FormulaC139H154BBrN23NaO17PdU
Molecular Weight2878.07 g/mol
Exact Mass2875.07
IUPAC Name—
SMILESBrc1cccc2[nH]ncc12.C=CCC(C)O.CC(=O)CCCc1cccc2[nH]ncc12.CC(=O)O.CC(=O)O.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)CCCC4)cccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4cccnc4n3)cccc21.COc1ccc(C(CC(=O)O)n2ncc3c(CCCc4ccc5c(n4)CCCC5)cccc32)cn1.Nc1ncccc1C=O.[2H][B].[Na+].[OH-].[Pd].[U].c1cnc2nc(CCCc3cccc4[nH]ncc34)ccc2c1
InChIInChI=1S/C30H34N4O3.C29H29N5O3.C28H30N4O3.C18H16N4.C12H14N2O.C7H5BrN2.C6H6N2O.C5H10O.2C2H4O2.BH.Na.H2O.Pd.U/c1-3-37-30(35)18-28(23-15-17-29(36-2)31-19-23)34-27-13-7-10-21(25(27)20-32-34)9-6-11-24-16-14-22-8-4-5-12-26(22)33-24;1-3-37-28(35)17-26(22-13-15-27(36-2)31-18-22)34-25-11-5-8-20(24(25)19-32-34)7-4-10-23-14-12-21-9-6-16-30-29(21)33-23;1-35-27-15-13-21(17-29-27)26(16-28(33)34)32-25-11-5-8-19(23(25)18-30-32)7-4-9-22-14-12-20-6-2-3-10-24(20)31-22;1(4-13-5-2-8-17-16(13)12-20-22-17)7-15-10-9-14-6-3-11-19-18(14)21-15;1-9(15)4-2-5-10-6-3-7-12-11(10)8-13-14-12;8-6-2-1-3-7-5(6)4-9-10-7;7-6-5(4-9)2-1-3-8-6;1-3-4-5(2)6;2*1-2(3)4;;;;;/h7,10,13-17,19-20,28H,3-6,8-9,11-12,18H2,1-2H3;5-6,8-9,11-16,18-19,26H,3-4,7,10,17H2,1-2H3;5,8,11-15,17-18,26H,2-4,6-7,9-10,16H2,1H3,(H,33,34);2-3,5-6,8-12H,1,4,7H2,(H,20,22);3,6-8H,2,4-5H2,1H3,(H,13,14);1-4H,(H,9,10);1-4H,(H2,7,8);3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);1H;;1H2;;/q;;;;;;;;;;;+1;;;/p-1/i;;;;;;;;;;1D;;;;
InChIKeyQYNHCGYCHGALGW-VEMOGMQLSA-M
XLogP21.74
TPSA570.98 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002878.07
LogP ≤ 521.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159793162?
The IUPAC name of CID 159793162 (CID 159793162) is not available.
What is the SMILES notation for CID 159793162?
The canonical SMILES for CID 159793162 is Brc1cccc2[nH]ncc12.C=CCC(C)O.CC(=O)CCCc1cccc2[nH]ncc12.CC(=O)O.CC(=O)O.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4c(n3)CCCC4)cccc21.CCOC(=O)CC(c1ccc(OC)nc1)n1ncc2c(CCCc3ccc4cccnc4n3)cccc21.COc1ccc(C(CC(=O)O)n2ncc3c(CCCc4ccc5c(n4)CCCC5)cccc32)cn1.Nc1ncccc1C=O.[2H][B].[Na+].[OH-].[Pd].[U].c1cnc2nc(CCCc3cccc4[nH]ncc34)ccc2c1.
What is the InChIKey of CID 159793162?
The InChIKey is QYNHCGYCHGALGW-VEMOGMQLSA-M. The full InChI is InChI=1S/C30H34N4O3.C29H29N5O3.C28H30N4O3.C18H16N4.C12H14N2O.C7H5BrN2.C6H6N2O.C5H10O.2C2H4O2.BH.Na.H2O.Pd.U/c1-3-37-30(35)18-28(23-15-17-29(36-2)31-19-23)34-27-13-7-10-21(25(27)20-32-34)9-6-11-24-16-14-22-8-4-5-12-26(22)33-24;1-3-37-28(35)17-26(22-13-15-27(36-2)31-18-22)34-25-11-5-8-20(24(25)19-32-34)7-4-10-23-14-12-21-9-6-16-30-29(21)33-23;1-35-27-15-13-21(17-29-27)26(16-28(33)34)32-25-11-5-8-19(23(25)18-30-32)7-4-9-22-14-12-20-6-2-3-10-24(20)31-22;1(4-13-5-2-8-17-16(13)12-20-22-17)7-15-10-9-14-6-3-11-19-18(14)21-15;1-9(15)4-2-5-10-6-3-7-12-11(10)8-13-14-12;8-6-2-1-3-7-5(6)4-9-10-7;7-6-5(4-9)2-1-3-8-6;1-3-4-5(2)6;2*1-2(3)4;;;;;/h7,10,13-17,19-20,28H,3-6,8-9,11-12,18H2,1-2H3;5-6,8-9,11-16,18-19,26H,3-4,7,10,17H2,1-2H3;5,8,11-15,17-18,26H,2-4,6-7,9-10,16H2,1H3,(H,33,34);2-3,5-6,8-12H,1,4,7H2,(H,20,22);3,6-8H,2,4-5H2,1H3,(H,13,14);1-4H,(H,9,10);1-4H,(H2,7,8);3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);1H;;1H2;;/q;;;;;;;;;;;+1;;;/p-1/i;;;;;;;;;;1D;;;;.
What are the key properties of CID 159793162?
CID 159793162 has a molecular weight of 2878.07 g/mol, XLogP of 21.74, 40 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159793162 is sourced from PubChem (CID 159793162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).