CID 168918248

C41H66B2F2N2O4S — CID 168918248

IUPAC—
SMILESC=C.CCC.CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)CCC1C2CCC2(C)C(=O)CCC12.O=CO.[B]C(C)(F)C([B])(F)CCCS
InChIInChI=1S/C29H42N2O2.C6H10B2F2S.C3H8.C2H4.CH2O2/c1-3-20-18-25-21(4-5-24-23(25)8-11-29(2)26(24)6-7-28(29)32)19-27(20)31-12-9-22(10-13-31)30-14-16-33-17-15-30;1-5(7,9)6(8,10)3-2-4-11;1-3-2;1-2;2-1-3/h18-19,22-24,26H,3-17H2,1-2H3;11H,2-4H2,1H3;3H2,1-2H3;1-2H2;1H,(H,2,3)
InChIKeyAPWRPIMJZIJENS-UHFFFAOYSA-N
MW742.68 g/mol
LogP8.28
Rot. Bonds7

About CID 168918248

CID 168918248 (PubChem CID 168918248) has the molecular formula C41H66B2F2N2O4S and a molecular weight of 742.68 g/mol.

Molecular Properties

Compound NameCID 168918248
PubChem CID168918248
Molecular FormulaC41H66B2F2N2O4S
Molecular Weight742.68 g/mol
Exact Mass742.49
IUPAC Name—
SMILESC=C.CCC.CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)CCC1C2CCC2(C)C(=O)CCC12.O=CO.[B]C(C)(F)C([B])(F)CCCS
InChIInChI=1S/C29H42N2O2.C6H10B2F2S.C3H8.C2H4.CH2O2/c1-3-20-18-25-21(4-5-24-23(25)8-11-29(2)26(24)6-7-28(29)32)19-27(20)31-12-9-22(10-13-31)30-14-16-33-17-15-30;1-5(7,9)6(8,10)3-2-4-11;1-3-2;1-2;2-1-3/h18-19,22-24,26H,3-17H2,1-2H3;11H,2-4H2,1H3;3H2,1-2H3;1-2H2;1H,(H,2,3)
InChIKeyAPWRPIMJZIJENS-UHFFFAOYSA-N
XLogP8.28
TPSA70.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.68
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168918248?
The IUPAC name of CID 168918248 (CID 168918248) is not available.
What is the SMILES notation for CID 168918248?
The canonical SMILES for CID 168918248 is C=C.CCC.CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)CCC1C2CCC2(C)C(=O)CCC12.O=CO.[B]C(C)(F)C([B])(F)CCCS.
What is the InChIKey of CID 168918248?
The InChIKey is APWRPIMJZIJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2.C6H10B2F2S.C3H8.C2H4.CH2O2/c1-3-20-18-25-21(4-5-24-23(25)8-11-29(2)26(24)6-7-28(29)32)19-27(20)31-12-9-22(10-13-31)30-14-16-33-17-15-30;1-5(7,9)6(8,10)3-2-4-11;1-3-2;1-2;2-1-3/h18-19,22-24,26H,3-17H2,1-2H3;11H,2-4H2,1H3;3H2,1-2H3;1-2H2;1H,(H,2,3).
What are the key properties of CID 168918248?
CID 168918248 has a molecular weight of 742.68 g/mol, XLogP of 8.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168918248 is sourced from PubChem (CID 168918248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).