CID 157246996

C213H325B14F5O36 — CID 157246996

About CID 157246996

CID 157246996 (PubChem CID 157246996) has the molecular formula C213H325B14F5O36 and a molecular weight of 3708.26 g/mol.

Molecular Properties

• Compound Name: CID 157246996
• PubChem CID: 157246996
• Molecular Formula: C213H325B14F5O36
• Molecular Weight: 3708.26 g/mol
• Exact Mass: 3708.48
• IUPAC Name: —
• SMILES: CC.CC.CC.CC(C)(C)OC(=O)c1ccccc1.CC(C)(C)OC(=O)c1ccccc1.CC1(OC(=O)c2ccccc2)CC2CCC1C2.CC1(OC(=O)c2ccccc2)CC2CCC1C2.CC1(OC(=O)c2ccccc2)CCCC1.CC1(OC(=O)c2ccccc2)CCCCC1.CC1(OC(=O)c2ccccc2)CCCCC1.CCC(C)(C)OC(=O)c1ccccc1.CCC(C)(C)OC(=O)c1ccccc1.CF.CF.CF.CF.CF.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[B]CCC.[B]CCC.[B]CCC.[B]CCC.[B]CCC.[B]CCC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC
• InChI: InChI=1S/2C15H18O2.2C14H18O2.C13H16O2.2C12H16O2.2C11H14O2.5C7H6O2.8C4H9BO.6C3H7B.3C2H6.5CH3F/c2*1-15(10-11-7-8-13(15)9-11)17-14(16)12-5-3-2-4-6-12;2*1-14(10-6-3-7-11-14)16-13(15)12-8-4-2-5-9-12;1-13(9-5-6-10-13)15-12(14)11-7-3-2-4-8-11;2*1-4-12(2,3)14-11(13)10-8-6-5-7-9-10;2*1-11(2,3)13-10(12)9-7-5-4-6-8-9;5*8-7(9)6-4-2-1-3-5-6;8*1-6-4-2-3-5;6*1-2-3-4;8*1-2/h2*2-6,11,13H,7-10H2,1H3;2*2,4-5,8-9H,3,6-7,10-11H2,1H3;2-4,7-8H,5-6,9-10H2,1H3;2*5-9H,4H2,1-3H3;2*4-8H,1-3H3;5*1-5H,(H,8,9);8*2-4H2,1H3;6*2-3H2,1H3;3*1-2H3;5*1H3
• InChIKey: CGONWHPKGOWXNB-UHFFFAOYSA-N
• XLogP: 52.21
• TPSA: 497.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 53
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3708.26
LogP ≤ 5	52.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157246996?

The IUPAC name of CID 157246996 (CID 157246996) is not available.

What is the SMILES notation for CID 157246996?

The canonical SMILES for CID 157246996 is CC.CC.CC.CC(C)(C)OC(=O)c1ccccc1.CC(C)(C)OC(=O)c1ccccc1.CC1(OC(=O)c2ccccc2)CC2CCC1C2.CC1(OC(=O)c2ccccc2)CC2CCC1C2.CC1(OC(=O)c2ccccc2)CCCC1.CC1(OC(=O)c2ccccc2)CCCCC1.CC1(OC(=O)c2ccccc2)CCCCC1.CCC(C)(C)OC(=O)c1ccccc1.CCC(C)(C)OC(=O)c1ccccc1.CF.CF.CF.CF.CF.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.[B]CCC.[B]CCC.[B]CCC.[B]CCC.[B]CCC.[B]CCC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.[B]CCCOC.

What is the InChIKey of CID 157246996?

The InChIKey is CGONWHPKGOWXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18O2.2C14H18O2.C13H16O2.2C12H16O2.2C11H14O2.5C7H6O2.8C4H9BO.6C3H7B.3C2H6.5CH3F/c2*1-15(10-11-7-8-13(15)9-11)17-14(16)12-5-3-2-4-6-12;2*1-14(10-6-3-7-11-14)16-13(15)12-8-4-2-5-9-12;1-13(9-5-6-10-13)15-12(14)11-7-3-2-4-8-11;2*1-4-12(2,3)14-11(13)10-8-6-5-7-9-10;2*1-11(2,3)13-10(12)9-7-5-4-6-8-9;5*8-7(9)6-4-2-1-3-5-6;8*1-6-4-2-3-5;6*1-2-3-4;8*1-2/h2*2-6,11,13H,7-10H2,1H3;2*2,4-5,8-9H,3,6-7,10-11H2,1H3;2-4,7-8H,5-6,9-10H2,1H3;2*5-9H,4H2,1-3H3;2*4-8H,1-3H3;5*1-5H,(H,8,9);8*2-4H2,1H3;6*2-3H2,1H3;3*1-2H3;5*1H3.

What are the key properties of CID 157246996?

CID 157246996 has a molecular weight of 3708.26 g/mol, XLogP of 52.21, 53 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157246996 is sourced from PubChem (CID 157246996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).