CID 161342086

C121H148AlBF15LiN18NaO10 — CID 161342086

IUPAC—
SMILESC.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCO.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.C2H6O.3C2H5.CH4.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-3;3*1-2;;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3H,2H2,1H3;3*1H2,2H3;1H4;;;;;1H2;/q;;;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyRDZAYNMGWQOBER-UHFFFAOYSA-M
MW2367.33 g/mol
LogP21.68
Rot. Bonds21

About CID 161342086

CID 161342086 (PubChem CID 161342086) has the molecular formula C121H148AlBF15LiN18NaO10 and a molecular weight of 2367.33 g/mol.

Molecular Properties

Compound NameCID 161342086
PubChem CID161342086
Molecular FormulaC121H148AlBF15LiN18NaO10
Molecular Weight2367.33 g/mol
Exact Mass2366.14
IUPAC Name—
SMILESC.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCO.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.C2H6O.3C2H5.CH4.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-3;3*1-2;;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3H,2H2,1H3;3*1H2,2H3;1H4;;;;;1H2;/q;;;;;;;;;;;;;2*+1;;-1/p-1
InChIKeyRDZAYNMGWQOBER-UHFFFAOYSA-M
XLogP21.68
TPSA373.94 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002367.33
LogP ≤ 521.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161342086?
The IUPAC name of CID 161342086 (CID 161342086) is not available.
What is the SMILES notation for CID 161342086?
The canonical SMILES for CID 161342086 is C.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCC1(C(F)(F)F)C=C(c2ccccc2)Nc2c(C(=O)O)cnn21.CCC1(C(F)(F)F)CC(c2ccccc2)Nc2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cnn21.CCO.CCOC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12.CCOC(=O)c1cnn2c1NC(c1ccccc1)=CC2(CC)C(F)(F)F.CC[Al](CC)CC.NC12CC3CC(CC(C3)C1)C2.[B].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 161342086?
The InChIKey is RDZAYNMGWQOBER-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31F3N4O.C26H29F3N4O.C18H18F3N3O2.C16H14F3N3O2.C16H12F3N3O2.C10H17N.C2H6O.3C2H5.CH4.Al.B.Li.Na.H2O.H/c2*1-2-25(26(27,28)29)14-21(19-6-4-3-5-7-19)31-22-20(15-30-33(22)25)23(34)32-24-11-16-8-17(12-24)10-18(9-16)13-24;1-3-17(18(19,20)21)10-14(12-8-6-5-7-9-12)23-15-13(11-22-24(15)17)16(25)26-4-2;1-2-15(16(17,18)19)8-12(10-6-4-3-5-7-10)21-13-11(14(23)24)9-20-22(13)15;1-2-24-15(23)11-9-20-22-13(16(17,18)19)8-12(21-14(11)22)10-6-4-3-5-7-10;11-10-4-7-1-8(5-10)3-9(2-7)6-10;1-2-3;3*1-2;;;;;;;/h3-7,15-18,21,31H,2,8-14H2,1H3,(H,32,34);3-7,14-18,31H,2,8-13H2,1H3,(H,32,34);5-11,23H,3-4H2,1-2H3;3-9,21H,2H2,1H3,(H,23,24);3-9H,2H2,1H3;7-9H,1-6,11H2;3H,2H2,1H3;3*1H2,2H3;1H4;;;;;1H2;/q;;;;;;;;;;;;;2*+1;;-1/p-1.
What are the key properties of CID 161342086?
CID 161342086 has a molecular weight of 2367.33 g/mol, XLogP of 21.68, 21 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161342086 is sourced from PubChem (CID 161342086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).