CID 140795062

C40H56N6O4Si — CID 140795062

IUPAC—
SMILESCOc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)N(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)O[Si]C(C)(C)C
InChIInChI=1S/C40H56N6O4Si/c1-37(2,3)25-22-29(40(9,10)50-51-38(4,5)6)34(48-13)31(23-25)42-36(47)41-30-19-20-32(28-17-15-14-16-27(28)30)49-26-18-21-33-43-44-35(46(33)24-26)39(7,8)45(11)12/h14-18,21-24,30,32H,19-20H2,1-13H3,(H2,41,42,47)/t30-,32+/m0/s1
InChIKeyIPMQUSIXLNLKLI-XDFJSJKPSA-N
MW713.01 g/mol
LogP8.70
Rot. Bonds10

About CID 140795062

CID 140795062 (PubChem CID 140795062) has the molecular formula C40H56N6O4Si and a molecular weight of 713.01 g/mol.

Molecular Properties

Compound NameCID 140795062
PubChem CID140795062
Molecular FormulaC40H56N6O4Si
Molecular Weight713.01 g/mol
Exact Mass712.41
IUPAC Name—
SMILESCOc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)N(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)O[Si]C(C)(C)C
InChIInChI=1S/C40H56N6O4Si/c1-37(2,3)25-22-29(40(9,10)50-51-38(4,5)6)34(48-13)31(23-25)42-36(47)41-30-19-20-32(28-17-15-14-16-27(28)30)49-26-18-21-33-43-44-35(46(33)24-26)39(7,8)45(11)12/h14-18,21-24,30,32H,19-20H2,1-13H3,(H2,41,42,47)/t30-,32+/m0/s1
InChIKeyIPMQUSIXLNLKLI-XDFJSJKPSA-N
XLogP8.70
TPSA102.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.01
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 140795062?
The IUPAC name of CID 140795062 (CID 140795062) is not available.
What is the SMILES notation for CID 140795062?
The canonical SMILES for CID 140795062 is COc1c(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(C(C)(C)N(C)C)n4c3)c3ccccc32)cc(C(C)(C)C)cc1C(C)(C)O[Si]C(C)(C)C.
What is the InChIKey of CID 140795062?
The InChIKey is IPMQUSIXLNLKLI-XDFJSJKPSA-N. The full InChI is InChI=1S/C40H56N6O4Si/c1-37(2,3)25-22-29(40(9,10)50-51-38(4,5)6)34(48-13)31(23-25)42-36(47)41-30-19-20-32(28-17-15-14-16-27(28)30)49-26-18-21-33-43-44-35(46(33)24-26)39(7,8)45(11)12/h14-18,21-24,30,32H,19-20H2,1-13H3,(H2,41,42,47)/t30-,32+/m0/s1.
What are the key properties of CID 140795062?
CID 140795062 has a molecular weight of 713.01 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140795062 is sourced from PubChem (CID 140795062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).