CID 69418728

C45H55F3N3O5Si — CID 69418728

IUPAC—
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(OC)cc(C(F)(F)F)c3)[C@@H](C(O[Si](c3ccccc3)c3ccccc3)c3ccc(C)c(C(C)(C)C)c3)C2)CCO1
InChIInChI=1S/C45H55F3N3O5Si/c1-32-17-18-33(27-40(32)44(2,3)4)42(56-57(38-13-9-7-10-14-38)39-15-11-8-12-16-39)41-30-49(19-20-50-23-24-55-37(29-50)31-53-5)21-22-51(41)43(52)34-25-35(45(46,47)48)28-36(26-34)54-6/h7-18,25-28,37,41-42H,19-24,29-31H2,1-6H3/t37-,41+,42?/m0/s1
InChIKeyWIUXVOFPNMNSOH-YOBJPSIBSA-N
MW803.03 g/mol
LogP6.36
Rot. Bonds13

About CID 69418728

CID 69418728 (PubChem CID 69418728) has the molecular formula C45H55F3N3O5Si and a molecular weight of 803.03 g/mol.

Molecular Properties

Compound NameCID 69418728
PubChem CID69418728
Molecular FormulaC45H55F3N3O5Si
Molecular Weight803.03 g/mol
Exact Mass802.39
IUPAC Name—
SMILESCOC[C@@H]1CN(CCN2CCN(C(=O)c3cc(OC)cc(C(F)(F)F)c3)[C@@H](C(O[Si](c3ccccc3)c3ccccc3)c3ccc(C)c(C(C)(C)C)c3)C2)CCO1
InChIInChI=1S/C45H55F3N3O5Si/c1-32-17-18-33(27-40(32)44(2,3)4)42(56-57(38-13-9-7-10-14-38)39-15-11-8-12-16-39)41-30-49(19-20-50-23-24-55-37(29-50)31-53-5)21-22-51(41)43(52)34-25-35(45(46,47)48)28-36(26-34)54-6/h7-18,25-28,37,41-42H,19-24,29-31H2,1-6H3/t37-,41+,42?/m0/s1
InChIKeyWIUXVOFPNMNSOH-YOBJPSIBSA-N
XLogP6.36
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 69418728?
The IUPAC name of CID 69418728 (CID 69418728) is not available.
What is the SMILES notation for CID 69418728?
The canonical SMILES for CID 69418728 is COC[C@@H]1CN(CCN2CCN(C(=O)c3cc(OC)cc(C(F)(F)F)c3)[C@@H](C(O[Si](c3ccccc3)c3ccccc3)c3ccc(C)c(C(C)(C)C)c3)C2)CCO1.
What is the InChIKey of CID 69418728?
The InChIKey is WIUXVOFPNMNSOH-YOBJPSIBSA-N. The full InChI is InChI=1S/C45H55F3N3O5Si/c1-32-17-18-33(27-40(32)44(2,3)4)42(56-57(38-13-9-7-10-14-38)39-15-11-8-12-16-39)41-30-49(19-20-50-23-24-55-37(29-50)31-53-5)21-22-51(41)43(52)34-25-35(45(46,47)48)28-36(26-34)54-6/h7-18,25-28,37,41-42H,19-24,29-31H2,1-6H3/t37-,41+,42?/m0/s1.
What are the key properties of CID 69418728?
CID 69418728 has a molecular weight of 803.03 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69418728 is sourced from PubChem (CID 69418728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).