CID 157247162

C69H81F6N7O13S3 — CID 157247162

IUPAC—
SMILESC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.S.[2H][2H].[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C33H39N7O3.2C12H11F3O4S.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;2*4-7H,2-3H2,1H3;5-7H,2-4H2,1H3;1H4;1H2;1H/t24-,25?;;;;;;/m0....../s1/i;;;;;;1+1D
InChIKeyAVXLWEBEATWKKV-SXHKSPENSA-N
MW1428.64 g/mol
LogP12.70
Rot. Bonds15

About CID 157247162

CID 157247162 (PubChem CID 157247162) has the molecular formula C69H81F6N7O13S3 and a molecular weight of 1428.64 g/mol.

Molecular Properties

Compound NameCID 157247162
PubChem CID157247162
Molecular FormulaC69H81F6N7O13S3
Molecular Weight1428.64 g/mol
Exact Mass1427.51
IUPAC Name—
SMILESC.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.S.[2H][2H].[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C33H39N7O3.2C12H11F3O4S.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;2*4-7H,2-3H2,1H3;5-7H,2-4H2,1H3;1H4;1H2;1H/t24-,25?;;;;;;/m0....../s1/i;;;;;;1+1D
InChIKeyAVXLWEBEATWKKV-SXHKSPENSA-N
XLogP12.70
TPSA210.13 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.64
LogP ≤ 512.70
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 157247162?
The IUPAC name of CID 157247162 (CID 157247162) is not available.
What is the SMILES notation for CID 157247162?
The canonical SMILES for CID 157247162 is C.COc1ccc2c(c1)C(=O)CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.COc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.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 157247162?
The InChIKey is AVXLWEBEATWKKV-SXHKSPENSA-N. The full InChI is InChI=1S/C33H39N7O3.2C12H11F3O4S.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;2*4-7H,2-3H2,1H3;5-7H,2-4H2,1H3;1H4;1H2;1H/t24-,25?;;;;;;/m0....../s1/i;;;;;;1+1D.
What are the key properties of CID 157247162?
CID 157247162 has a molecular weight of 1428.64 g/mol, XLogP of 12.70, 15 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157247162 is sourced from PubChem (CID 157247162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).