CID 159099671

C103H149AlBBrF6IN16O12 — CID 159099671

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(COCc2ccccc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.OCC1(CCCC(F)(F)F)CCCCC1.[2H][IH][B].[AlH2].[C-]#[N+]C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40F3N7O2.C20H23BrN6O.C19H26N2O3.C19H27NO4.C11H19F3O.C4H10O.Al.BH2I.2H/c1-37-17-10-24(11-18-37)38(2)27(42)22-6-8-23(9-7-22)34-28-35-26-25(5-3-16-40(26)36-28)39-19-14-29(21-41,15-20-39)12-4-13-30(31,32)33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-18(2,3)24-17(22)21-12-10-19(20-4,11-13-21)15-23-14-16-8-6-5-7-9-16;1-18(2,3)24-17(22)20-11-9-19(14-21,10-12-20)15-23-13-16-7-5-4-6-8-16;12-11(13,14)8-4-7-10(9-15)5-2-1-3-6-10;1-3-5-4-2;;1-2;;/h3,5-9,16,24,41H,4,10-15,17-21H2,1-2H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-9H,10-15H2,1-3H3;4-8,14H,9-13,15H2,1-3H3;15H,1-9H2;3-4H2,1-2H3;;2H2;;/i;;;;;;;2D;;
InChIKeyOXAWYZGVKUONQN-DYHXZIANSA-N
MW2163.02 g/mol
LogP19.42
Rot. Bonds28

About CID 159099671

CID 159099671 (PubChem CID 159099671) has the molecular formula C103H149AlBBrF6IN16O12 and a molecular weight of 2163.02 g/mol.

Molecular Properties

Compound NameCID 159099671
PubChem CID159099671
Molecular FormulaC103H149AlBBrF6IN16O12
Molecular Weight2163.02 g/mol
Exact Mass2160.96
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(C=O)(COCc2ccccc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.OCC1(CCCC(F)(F)F)CCCCC1.[2H][IH][B].[AlH2].[C-]#[N+]C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40F3N7O2.C20H23BrN6O.C19H26N2O3.C19H27NO4.C11H19F3O.C4H10O.Al.BH2I.2H/c1-37-17-10-24(11-18-37)38(2)27(42)22-6-8-23(9-7-22)34-28-35-26-25(5-3-16-40(26)36-28)39-19-14-29(21-41,15-20-39)12-4-13-30(31,32)33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-18(2,3)24-17(22)21-12-10-19(20-4,11-13-21)15-23-14-16-8-6-5-7-9-16;1-18(2,3)24-17(22)20-11-9-19(14-21,10-12-20)15-23-13-16-7-5-4-6-8-16;12-11(13,14)8-4-7-10(9-15)5-2-1-3-6-10;1-3-5-4-2;;1-2;;/h3,5-9,16,24,41H,4,10-15,17-21H2,1-2H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-9H,10-15H2,1-3H3;4-8,14H,9-13,15H2,1-3H3;15H,1-9H2;3-4H2,1-2H3;;2H2;;/i;;;;;;;2D;;
InChIKeyOXAWYZGVKUONQN-DYHXZIANSA-N
XLogP19.42
TPSA283.44 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002163.02
LogP ≤ 519.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159099671?
The IUPAC name of CID 159099671 (CID 159099671) is not available.
What is the SMILES notation for CID 159099671?
The canonical SMILES for CID 159099671 is CC(C)(C)OC(=O)N1CCC(C=O)(COCc2ccccc2)CC1.CCOCC.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(Br)cccn4n3)cc2)CC1.CN1CCC(N(C)C(=O)c2ccc(Nc3nc4c(N5CCC(CO)(CCCC(F)(F)F)CC5)cccn4n3)cc2)CC1.OCC1(CCCC(F)(F)F)CCCCC1.[2H][IH][B].[AlH2].[C-]#[N+]C1(COCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of CID 159099671?
The InChIKey is OXAWYZGVKUONQN-DYHXZIANSA-N. The full InChI is InChI=1S/C30H40F3N7O2.C20H23BrN6O.C19H26N2O3.C19H27NO4.C11H19F3O.C4H10O.Al.BH2I.2H/c1-37-17-10-24(11-18-37)38(2)27(42)22-6-8-23(9-7-22)34-28-35-26-25(5-3-16-40(26)36-28)39-19-14-29(21-41,15-20-39)12-4-13-30(31,32)33;1-25-12-9-16(10-13-25)26(2)19(28)14-5-7-15(8-6-14)22-20-23-18-17(21)4-3-11-27(18)24-20;1-18(2,3)24-17(22)21-12-10-19(20-4,11-13-21)15-23-14-16-8-6-5-7-9-16;1-18(2,3)24-17(22)20-11-9-19(14-21,10-12-20)15-23-13-16-7-5-4-6-8-16;12-11(13,14)8-4-7-10(9-15)5-2-1-3-6-10;1-3-5-4-2;;1-2;;/h3,5-9,16,24,41H,4,10-15,17-21H2,1-2H3,(H,34,36);3-8,11,16H,9-10,12-13H2,1-2H3,(H,22,24);5-9H,10-15H2,1-3H3;4-8,14H,9-13,15H2,1-3H3;15H,1-9H2;3-4H2,1-2H3;;2H2;;/i;;;;;;;2D;;.
What are the key properties of CID 159099671?
CID 159099671 has a molecular weight of 2163.02 g/mol, XLogP of 19.42, 28 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159099671 is sourced from PubChem (CID 159099671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).