CID 159774139

C228H370FN3O5S — CID 159774139

IUPAC—
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCCC1.CC(C)c1ccc(C(=O)c2ccccc2)cc1.CC(C)c1ccccc1.CC(C)c1ccccc1C(=O)OC(C)(C)C.CC(C)c1ccccc1F.CCC(C)C.CCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCc1ccc(C(C)C)cc1.CNC(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.N=S(=O)=O.[H]N=C
InChIInChI=1S/C16H16O.C14H20O2.C11H16.11C10H14.C9H11F.C9H18.C9H12.2C7H16.C6H14.C5H12.C4H11N.5C4H10.CH3N.HNO2S/c1-12(2)13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14;1-10(2)11-8-6-7-9-12(11)13(15)16-14(3,4)5;1-4-10-5-7-11(8-6-10)9(2)3;6*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;3*1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;2*1-4-5-6-7(2)3;1-4-5-6(2)3;1-4-5(2)3;1-4(2)5-3;5*1-4(2)3;1-2;1-4(2)3/h3-12H,1-2H3;6-10H,1-5H3;5-9H,4H2,1-3H3;11*4-8H,1-3H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;4-5H,1-3H3;5*4H,1-3H3;2H,1H2;1H
InChIKeyNGMXTKABMXINJJ-UHFFFAOYSA-N
MW3284.55 g/mol
LogP73.44
Rot. Bonds31

About CID 159774139

CID 159774139 (PubChem CID 159774139) has the molecular formula C228H370FN3O5S and a molecular weight of 3284.55 g/mol.

Molecular Properties

Compound NameCID 159774139
PubChem CID159774139
Molecular FormulaC228H370FN3O5S
Molecular Weight3284.55 g/mol
Exact Mass3281.85
IUPAC Name—
SMILESCC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCCC1.CC(C)c1ccc(C(=O)c2ccccc2)cc1.CC(C)c1ccccc1.CC(C)c1ccccc1C(=O)OC(C)(C)C.CC(C)c1ccccc1F.CCC(C)C.CCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCc1ccc(C(C)C)cc1.CNC(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.N=S(=O)=O.[H]N=C
InChIInChI=1S/C16H16O.C14H20O2.C11H16.11C10H14.C9H11F.C9H18.C9H12.2C7H16.C6H14.C5H12.C4H11N.5C4H10.CH3N.HNO2S/c1-12(2)13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14;1-10(2)11-8-6-7-9-12(11)13(15)16-14(3,4)5;1-4-10-5-7-11(8-6-10)9(2)3;6*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;3*1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;2*1-4-5-6-7(2)3;1-4-5-6(2)3;1-4-5(2)3;1-4(2)5-3;5*1-4(2)3;1-2;1-4(2)3/h3-12H,1-2H3;6-10H,1-5H3;5-9H,4H2,1-3H3;11*4-8H,1-3H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;4-5H,1-3H3;5*4H,1-3H3;2H,1H2;1H
InChIKeyNGMXTKABMXINJJ-UHFFFAOYSA-N
XLogP73.44
TPSA137.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds31
Heavy Atoms238
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003284.55
LogP ≤ 573.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159774139?
The IUPAC name of CID 159774139 (CID 159774139) is not available.
What is the SMILES notation for CID 159774139?
The canonical SMILES for CID 159774139 is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1CCCCC1.CC(C)c1ccc(C(=O)c2ccccc2)cc1.CC(C)c1ccccc1.CC(C)c1ccccc1C(=O)OC(C)(C)C.CC(C)c1ccccc1F.CCC(C)C.CCCC(C)C.CCCCC(C)C.CCCCC(C)C.CCc1ccc(C(C)C)cc1.CNC(C)C.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.Cc1ccccc1C(C)C.N=S(=O)=O.[H]N=C.
What is the InChIKey of CID 159774139?
The InChIKey is NGMXTKABMXINJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O.C14H20O2.C11H16.11C10H14.C9H11F.C9H18.C9H12.2C7H16.C6H14.C5H12.C4H11N.5C4H10.CH3N.HNO2S/c1-12(2)13-8-10-15(11-9-13)16(17)14-6-4-3-5-7-14;1-10(2)11-8-6-7-9-12(11)13(15)16-14(3,4)5;1-4-10-5-7-11(8-6-10)9(2)3;6*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;3*1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-5-3-4-6-9(8)10;2*1-8(2)9-6-4-3-5-7-9;2*1-4-5-6-7(2)3;1-4-5-6(2)3;1-4-5(2)3;1-4(2)5-3;5*1-4(2)3;1-2;1-4(2)3/h3-12H,1-2H3;6-10H,1-5H3;5-9H,4H2,1-3H3;11*4-8H,1-3H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;2*7H,4-6H2,1-3H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3;4-5H,1-3H3;5*4H,1-3H3;2H,1H2;1H.
What are the key properties of CID 159774139?
CID 159774139 has a molecular weight of 3284.55 g/mol, XLogP of 73.44, 31 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159774139 is sourced from PubChem (CID 159774139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).