CID 159464927

C73H82BBrCl3F4N9O5U — CID 159464927

IUPAC—
SMILESCCCNc1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCNc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Clc1nccc2ccc(Br)cc12.[3H][B].[U]
InChIInChI=1S/C32H36F2N4O2.C19H24F2N2O.C13H14N2O2.C9H5BrClN.BH.2ClH.U/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-2-6-14-12-11-8-10(13(16)17)4-3-9(11)5-7-15-12;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;;/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;3-5,7-8H,2,6H2,1H3,(H,14,15)(H,16,17);1-5H;3*1H;/t29-,30+;18-,19+;;;;;;/m00....../s1/i;;;;1T;;;
InChIKeyZIKQVLRYWNPLLG-FFEQDCAGSA-N
MW1678.62 g/mol
LogP14.54
Rot. Bonds25

About CID 159464927

CID 159464927 (PubChem CID 159464927) has the molecular formula C73H82BBrCl3F4N9O5U and a molecular weight of 1678.62 g/mol.

Molecular Properties

Compound NameCID 159464927
PubChem CID159464927
Molecular FormulaC73H82BBrCl3F4N9O5U
Molecular Weight1678.62 g/mol
Exact Mass1675.53
IUPAC Name—
SMILESCCCNc1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCNc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Clc1nccc2ccc(Br)cc12.[3H][B].[U]
InChIInChI=1S/C32H36F2N4O2.C19H24F2N2O.C13H14N2O2.C9H5BrClN.BH.2ClH.U/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-2-6-14-12-11-8-10(13(16)17)4-3-9(11)5-7-15-12;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;;/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;3-5,7-8H,2,6H2,1H3,(H,14,15)(H,16,17);1-5H;3*1H;/t29-,30+;18-,19+;;;;;;/m00....../s1/i;;;;1T;;;
InChIKeyZIKQVLRYWNPLLG-FFEQDCAGSA-N
XLogP14.54
TPSA219.67 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001678.62
LogP ≤ 514.54
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159464927?
The IUPAC name of CID 159464927 (CID 159464927) is not available.
What is the SMILES notation for CID 159464927?
The canonical SMILES for CID 159464927 is CCCNc1nccc2ccc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@H](O)CNCc3cccc(CC)c3)cc12.CCCNc1nccc2ccc(C(=O)O)cc12.CCc1cccc(CNC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c1.Cl.Cl.Clc1nccc2ccc(Br)cc12.[3H][B].[U].
What is the InChIKey of CID 159464927?
The InChIKey is ZIKQVLRYWNPLLG-FFEQDCAGSA-N. The full InChI is InChI=1S/C32H36F2N4O2.C19H24F2N2O.C13H14N2O2.C9H5BrClN.BH.2ClH.U/c1-3-11-36-31-28-17-25(9-8-24(28)10-12-37-31)32(40)38-29(16-23-14-26(33)18-27(34)15-23)30(39)20-35-19-22-7-5-6-21(4-2)13-22;1-2-13-4-3-5-14(6-13)11-23-12-19(24)18(22)9-15-7-16(20)10-17(21)8-15;1-2-6-14-12-11-8-10(13(16)17)4-3-9(11)5-7-15-12;10-7-2-1-6-3-4-12-9(11)8(6)5-7;;;;/h5-10,12-15,17-18,29-30,35,39H,3-4,11,16,19-20H2,1-2H3,(H,36,37)(H,38,40);3-8,10,18-19,23-24H,2,9,11-12,22H2,1H3;3-5,7-8H,2,6H2,1H3,(H,14,15)(H,16,17);1-5H;3*1H;/t29-,30+;18-,19+;;;;;;/m00....../s1/i;;;;1T;;;.
What are the key properties of CID 159464927?
CID 159464927 has a molecular weight of 1678.62 g/mol, XLogP of 14.54, 25 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159464927 is sourced from PubChem (CID 159464927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).