CID 58571114

C31H50N5O4S2Si2 — CID 58571114

IUPAC—
SMILESCSc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO[Si](O[Si](C(C)C)C(C)C)(C(C)C)C(C)C)[C@@H](O)[C@@]2(C)O)n1
InChIInChI=1S/C31H50N5O4S2Si2/c1-17(2)43(18(3)4)40-44(19(5)6,20(7)8)39-16-22-14-25(31(10,38)27(22)37)35-28-26(21(9)33-30(36-28)41-11)29-34-23-15-32-13-12-24(23)42-29/h12-13,15,17-20,22,25,27,37-38H,14,16H2,1-11H3,(H,33,35,36)/t22-,25-,27-,31+/m1/s1
InChIKeyHZVKPFBDIBAEIB-ZDMNVVTDSA-N
MW677.08 g/mol
LogP7.20
Rot. Bonds13

About CID 58571114

CID 58571114 (PubChem CID 58571114) has the molecular formula C31H50N5O4S2Si2 and a molecular weight of 677.08 g/mol.

Molecular Properties

Compound NameCID 58571114
PubChem CID58571114
Molecular FormulaC31H50N5O4S2Si2
Molecular Weight677.08 g/mol
Exact Mass676.28
IUPAC Name—
SMILESCSc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO[Si](O[Si](C(C)C)C(C)C)(C(C)C)C(C)C)[C@@H](O)[C@@]2(C)O)n1
InChIInChI=1S/C31H50N5O4S2Si2/c1-17(2)43(18(3)4)40-44(19(5)6,20(7)8)39-16-22-14-25(31(10,38)27(22)37)35-28-26(21(9)33-30(36-28)41-11)29-34-23-15-32-13-12-24(23)42-29/h12-13,15,17-20,22,25,27,37-38H,14,16H2,1-11H3,(H,33,35,36)/t22-,25-,27-,31+/m1/s1
InChIKeyHZVKPFBDIBAEIB-ZDMNVVTDSA-N
XLogP7.20
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.08
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 58571114?
The IUPAC name of CID 58571114 (CID 58571114) is not available.
What is the SMILES notation for CID 58571114?
The canonical SMILES for CID 58571114 is CSc1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO[Si](O[Si](C(C)C)C(C)C)(C(C)C)C(C)C)[C@@H](O)[C@@]2(C)O)n1.
What is the InChIKey of CID 58571114?
The InChIKey is HZVKPFBDIBAEIB-ZDMNVVTDSA-N. The full InChI is InChI=1S/C31H50N5O4S2Si2/c1-17(2)43(18(3)4)40-44(19(5)6,20(7)8)39-16-22-14-25(31(10,38)27(22)37)35-28-26(21(9)33-30(36-28)41-11)29-34-23-15-32-13-12-24(23)42-29/h12-13,15,17-20,22,25,27,37-38H,14,16H2,1-11H3,(H,33,35,36)/t22-,25-,27-,31+/m1/s1.
What are the key properties of CID 58571114?
CID 58571114 has a molecular weight of 677.08 g/mol, XLogP of 7.20, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58571114 is sourced from PubChem (CID 58571114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).