CID 161365742

C153H113Cl2KLi2NNa2O29 — CID 161365742

IUPAC—
SMILESCC(=O)/N=C(C=CC1=C(O)CCC1=O)/C=C/C1=C(O)CCC1=O.CC1(C)CC(=O)C(=CC=CC=CC2=C(O)CC(C)(C)CC2=O)C(=O)C1.O=C1C(=CC=CC2=C(O)c3cc(Cl)ccc3C2=O)C(=O)c2cc(Cl)ccc21.O=C1C(=CC=CC2=C(O)c3ccccc3C2=O)C(=O)c2ccccc21.O=C1C(=CC=CC=CC2=C(O)c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.O=C1C(C=CC=c2c(=O)c3cccc4cccc(c2=O)c43)=C(O)c2cccc3cccc1c23.O=C1CCC(=O)C1=CC=CC1=C(O)CCC1=O.[H][H].[K].[Li].[Li].[Na].[Na]
InChIInChI=1S/C31H18O4.C29H16O4.C21H10Cl2O4.C21H12O4.C21H26O4.C17H17NO5.C13H12O4.K.2Li.2Na.H2/c32-28-22(29(33)25-15-19-9-5-4-8-18(19)14-24(25)28)12-2-1-3-13-23-30(34)26-16-20-10-6-7-11-21(20)17-27(26)31(23)35;30-26-18-10-1-6-16-7-2-11-19(24(16)18)27(31)22(26)14-5-15-23-28(32)20-12-3-8-17-9-4-13-21(25(17)20)29(23)33;22-10-4-6-12-16(8-10)20(26)14(18(12)24)2-1-3-15-19(25)13-7-5-11(23)9-17(13)21(15)27;22-18-12-6-1-2-7-13(12)19(23)16(18)10-5-11-17-20(24)14-8-3-4-9-15(14)21(17)25;1-20(2)10-16(22)14(17(23)11-20)8-6-5-7-9-15-18(24)12-21(3,4)13-19(15)25;1-10(19)18-11(2-4-12-14(20)6-7-15(12)21)3-5-13-16(22)8-9-17(13)23;14-10-4-5-11(15)8(10)2-1-3-9-12(16)6-7-13(9)17;;;;;;/h1-17,32H;1-15,30H;1-9,26H;1-11,22H;5-9,22H,10-13H2,1-4H3;2-5,20,22H,6-9H2,1H3;1-3,14H,4-7H2;;;;;;1H/b;;;;;4-2+,5-3?,18-11-;;;;;;;
InChIKeyOJKFBXLIAPKBLU-SZTWRIAESA-N
MW2599.43 g/mol
LogP26.38
Rot. Bonds18

About CID 161365742

CID 161365742 (PubChem CID 161365742) has the molecular formula C153H113Cl2KLi2NNa2O29 and a molecular weight of 2599.43 g/mol.

Molecular Properties

Compound NameCID 161365742
PubChem CID161365742
Molecular FormulaC153H113Cl2KLi2NNa2O29
Molecular Weight2599.43 g/mol
Exact Mass2596.65
IUPAC Name—
SMILESCC(=O)/N=C(C=CC1=C(O)CCC1=O)/C=C/C1=C(O)CCC1=O.CC1(C)CC(=O)C(=CC=CC=CC2=C(O)CC(C)(C)CC2=O)C(=O)C1.O=C1C(=CC=CC2=C(O)c3cc(Cl)ccc3C2=O)C(=O)c2cc(Cl)ccc21.O=C1C(=CC=CC2=C(O)c3ccccc3C2=O)C(=O)c2ccccc21.O=C1C(=CC=CC=CC2=C(O)c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.O=C1C(C=CC=c2c(=O)c3cccc4cccc(c2=O)c43)=C(O)c2cccc3cccc1c23.O=C1CCC(=O)C1=CC=CC1=C(O)CCC1=O.[H][H].[K].[Li].[Li].[Na].[Na]
InChIInChI=1S/C31H18O4.C29H16O4.C21H10Cl2O4.C21H12O4.C21H26O4.C17H17NO5.C13H12O4.K.2Li.2Na.H2/c32-28-22(29(33)25-15-19-9-5-4-8-18(19)14-24(25)28)12-2-1-3-13-23-30(34)26-16-20-10-6-7-11-21(20)17-27(26)31(23)35;30-26-18-10-1-6-16-7-2-11-19(24(16)18)27(31)22(26)14-5-15-23-28(32)20-12-3-8-17-9-4-13-21(25(17)20)29(23)33;22-10-4-6-12-16(8-10)20(26)14(18(12)24)2-1-3-15-19(25)13-7-5-11(23)9-17(13)21(15)27;22-18-12-6-1-2-7-13(12)19(23)16(18)10-5-11-17-20(24)14-8-3-4-9-15(14)21(17)25;1-20(2)10-16(22)14(17(23)11-20)8-6-5-7-9-15-18(24)12-21(3,4)13-19(15)25;1-10(19)18-11(2-4-12-14(20)6-7-15(12)21)3-5-13-16(22)8-9-17(13)23;14-10-4-5-11(15)8(10)2-1-3-9-12(16)6-7-13(9)17;;;;;;/h1-17,32H;1-15,30H;1-9,26H;1-11,22H;5-9,22H,10-13H2,1-4H3;2-5,20,22H,6-9H2,1H3;1-3,14H,4-7H2;;;;;;1H/b;;;;;4-2+,5-3?,18-11-;;;;;;;
InChIKeyOJKFBXLIAPKBLU-SZTWRIAESA-N
XLogP26.38
TPSA532.67 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002599.43
LogP ≤ 526.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161365742?
The IUPAC name of CID 161365742 (CID 161365742) is not available.
What is the SMILES notation for CID 161365742?
The canonical SMILES for CID 161365742 is CC(=O)/N=C(C=CC1=C(O)CCC1=O)/C=C/C1=C(O)CCC1=O.CC1(C)CC(=O)C(=CC=CC=CC2=C(O)CC(C)(C)CC2=O)C(=O)C1.O=C1C(=CC=CC2=C(O)c3cc(Cl)ccc3C2=O)C(=O)c2cc(Cl)ccc21.O=C1C(=CC=CC2=C(O)c3ccccc3C2=O)C(=O)c2ccccc21.O=C1C(=CC=CC=CC2=C(O)c3cc4ccccc4cc3C2=O)C(=O)c2cc3ccccc3cc21.O=C1C(C=CC=c2c(=O)c3cccc4cccc(c2=O)c43)=C(O)c2cccc3cccc1c23.O=C1CCC(=O)C1=CC=CC1=C(O)CCC1=O.[H][H].[K].[Li].[Li].[Na].[Na].
What is the InChIKey of CID 161365742?
The InChIKey is OJKFBXLIAPKBLU-SZTWRIAESA-N. The full InChI is InChI=1S/C31H18O4.C29H16O4.C21H10Cl2O4.C21H12O4.C21H26O4.C17H17NO5.C13H12O4.K.2Li.2Na.H2/c32-28-22(29(33)25-15-19-9-5-4-8-18(19)14-24(25)28)12-2-1-3-13-23-30(34)26-16-20-10-6-7-11-21(20)17-27(26)31(23)35;30-26-18-10-1-6-16-7-2-11-19(24(16)18)27(31)22(26)14-5-15-23-28(32)20-12-3-8-17-9-4-13-21(25(17)20)29(23)33;22-10-4-6-12-16(8-10)20(26)14(18(12)24)2-1-3-15-19(25)13-7-5-11(23)9-17(13)21(15)27;22-18-12-6-1-2-7-13(12)19(23)16(18)10-5-11-17-20(24)14-8-3-4-9-15(14)21(17)25;1-20(2)10-16(22)14(17(23)11-20)8-6-5-7-9-15-18(24)12-21(3,4)13-19(15)25;1-10(19)18-11(2-4-12-14(20)6-7-15(12)21)3-5-13-16(22)8-9-17(13)23;14-10-4-5-11(15)8(10)2-1-3-9-12(16)6-7-13(9)17;;;;;;/h1-17,32H;1-15,30H;1-9,26H;1-11,22H;5-9,22H,10-13H2,1-4H3;2-5,20,22H,6-9H2,1H3;1-3,14H,4-7H2;;;;;;1H/b;;;;;4-2+,5-3?,18-11-;;;;;;;.
What are the key properties of CID 161365742?
CID 161365742 has a molecular weight of 2599.43 g/mol, XLogP of 26.38, 18 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161365742 is sourced from PubChem (CID 161365742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).