CID 158053497

C69H79F6N7O13S3 — CID 158053497

IUPAC—
SMILESC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.[2H][2H].[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C33H39N7O3.C12H11F3O4S.C12H9F3O4S.C11H12O2.CH4.H2S.H2/c1-5-31(41)40-17-16-39(20-25(40)19-34-2)32-27-13-15-38(30-10-6-8-23-11-12-26(42-4)18-28(23)30)21-29(27)35-33(36-32)43-22-24-9-7-14-37(24)3;2*1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;;;/h5-6,8,10-12,18,24-25H,1,7,9,13-17,19-22H2,3-4H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;1H4;1H2;1H/t24-,25?;;;;;;/m0....../s1/i;;;;;;1+1D
InChIKeyFJTMAVNMNKKJRE-SXHKSPENSA-N
MW1426.63 g/mol
LogP12.93
Rot. Bonds15

About CID 158053497

CID 158053497 (PubChem CID 158053497) has the molecular formula C69H79F6N7O13S3 and a molecular weight of 1426.63 g/mol.

Molecular Properties

Compound NameCID 158053497
PubChem CID158053497
Molecular FormulaC69H79F6N7O13S3
Molecular Weight1426.63 g/mol
Exact Mass1425.49
IUPAC Name—
SMILESC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.[2H][2H].[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C33H39N7O3.C12H11F3O4S.C12H9F3O4S.C11H12O2.CH4.H2S.H2/c1-5-31(41)40-17-16-39(20-25(40)19-34-2)32-27-13-15-38(30-10-6-8-23-11-12-26(42-4)18-28(23)30)21-29(27)35-33(36-32)43-22-24-9-7-14-37(24)3;2*1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;;;/h5-6,8,10-12,18,24-25H,1,7,9,13-17,19-22H2,3-4H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;1H4;1H2;1H/t24-,25?;;;;;;/m0....../s1/i;;;;;;1+1D
InChIKeyFJTMAVNMNKKJRE-SXHKSPENSA-N
XLogP12.93
TPSA210.13 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001426.63
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158053497?
The IUPAC name of CID 158053497 (CID 158053497) is not available.
What is the SMILES notation for CID 158053497?
The canonical SMILES for CID 158053497 is C.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.[2H][2H].[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C.
What is the InChIKey of CID 158053497?
The InChIKey is FJTMAVNMNKKJRE-SXHKSPENSA-N. The full InChI is InChI=1S/C33H39N7O3.C12H11F3O4S.C12H9F3O4S.C11H12O2.CH4.H2S.H2/c1-5-31(41)40-17-16-39(20-25(40)19-34-2)32-27-13-15-38(30-10-6-8-23-11-12-26(42-4)18-28(23)30)21-29(27)35-33(36-32)43-22-24-9-7-14-37(24)3;2*1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-13-9-6-5-8-3-2-4-11(12)10(8)7-9;;;/h5-6,8,10-12,18,24-25H,1,7,9,13-17,19-22H2,3-4H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;1H4;1H2;1H/t24-,25?;;;;;;/m0....../s1/i;;;;;;1+1D.
What are the key properties of CID 158053497?
CID 158053497 has a molecular weight of 1426.63 g/mol, XLogP of 12.93, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158053497 is sourced from PubChem (CID 158053497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).