CID 157022985

C41H45F3N4O5Si — CID 157022985

IUPAC—
SMILESCCN(CC)c1ccc2c(c1)[Si]1(CCCCC1)c1cc(N(CC)CC)ccc1C21OC(=O)c2cc(C(F)(F)F)c(C(=O)NCCN3C(=O)C=CC3=O)cc21
InChIInChI=1S/C41H45F3N4O5Si/c1-5-46(6-2)26-12-14-30-34(22-26)54(20-10-9-11-21-54)35-23-27(47(7-3)8-4)13-15-31(35)40(30)32-24-28(33(41(42,43)44)25-29(32)39(52)53-40)38(51)45-18-19-48-36(49)16-17-37(48)50/h12-17,22-25H,5-11,18-21H2,1-4H3,(H,45,51)
InChIKeyAHAIQQOPHWVRCF-UHFFFAOYSA-N
MW758.91 g/mol
LogP5.58
Rot. Bonds10

About CID 157022985

CID 157022985 (PubChem CID 157022985) has the molecular formula C41H45F3N4O5Si and a molecular weight of 758.91 g/mol.

Molecular Properties

Compound NameCID 157022985
PubChem CID157022985
Molecular FormulaC41H45F3N4O5Si
Molecular Weight758.91 g/mol
Exact Mass758.31
IUPAC Name—
SMILESCCN(CC)c1ccc2c(c1)[Si]1(CCCCC1)c1cc(N(CC)CC)ccc1C21OC(=O)c2cc(C(F)(F)F)c(C(=O)NCCN3C(=O)C=CC3=O)cc21
InChIInChI=1S/C41H45F3N4O5Si/c1-5-46(6-2)26-12-14-30-34(22-26)54(20-10-9-11-21-54)35-23-27(47(7-3)8-4)13-15-31(35)40(30)32-24-28(33(41(42,43)44)25-29(32)39(52)53-40)38(51)45-18-19-48-36(49)16-17-37(48)50/h12-17,22-25H,5-11,18-21H2,1-4H3,(H,45,51)
InChIKeyAHAIQQOPHWVRCF-UHFFFAOYSA-N
XLogP5.58
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157022985?
The IUPAC name of CID 157022985 (CID 157022985) is not available.
What is the SMILES notation for CID 157022985?
The canonical SMILES for CID 157022985 is CCN(CC)c1ccc2c(c1)[Si]1(CCCCC1)c1cc(N(CC)CC)ccc1C21OC(=O)c2cc(C(F)(F)F)c(C(=O)NCCN3C(=O)C=CC3=O)cc21.
What is the InChIKey of CID 157022985?
The InChIKey is AHAIQQOPHWVRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N4O5Si/c1-5-46(6-2)26-12-14-30-34(22-26)54(20-10-9-11-21-54)35-23-27(47(7-3)8-4)13-15-31(35)40(30)32-24-28(33(41(42,43)44)25-29(32)39(52)53-40)38(51)45-18-19-48-36(49)16-17-37(48)50/h12-17,22-25H,5-11,18-21H2,1-4H3,(H,45,51).
What are the key properties of CID 157022985?
CID 157022985 has a molecular weight of 758.91 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157022985 is sourced from PubChem (CID 157022985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).