CID 171506907

C32H56ClN5O4SSi3- — CID 171506907

IUPAC—
SMILESCC[Si](C#C[C@@]1(CO[Si-](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)CCC(n2cnc3c(Cl)nc(NC(C)=O)nc32)S1)(CC)CC
InChIInChI=1S/C32H56ClN5O4SSi3/c1-13-44(14-2,15-3)19-18-32(20-41-46(24(8)9,25(10)11)42-45(40,22(4)5)23(6)7)17-16-27(43-32)38-21-34-28-29(33)36-31(35-26(12)39)37-30(28)38/h21-25,27,40H,13-17,20H2,1-12H3,(H,35,36,37,39)/q-1/t27?,32-/m1/s1
InChIKeyVXKTXAGWDKOMKX-ZGKSLXBNSA-N
MW726.61 g/mol
LogP8.80
Rot. Bonds14

About CID 171506907

CID 171506907 (PubChem CID 171506907) has the molecular formula C32H56ClN5O4SSi3- and a molecular weight of 726.61 g/mol.

Molecular Properties

Compound NameCID 171506907
PubChem CID171506907
Molecular FormulaC32H56ClN5O4SSi3-
Molecular Weight726.61 g/mol
Exact Mass725.31
IUPAC Name—
SMILESCC[Si](C#C[C@@]1(CO[Si-](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)CCC(n2cnc3c(Cl)nc(NC(C)=O)nc32)S1)(CC)CC
InChIInChI=1S/C32H56ClN5O4SSi3/c1-13-44(14-2,15-3)19-18-32(20-41-46(24(8)9,25(10)11)42-45(40,22(4)5)23(6)7)17-16-27(43-32)38-21-34-28-29(33)36-31(35-26(12)39)37-30(28)38/h21-25,27,40H,13-17,20H2,1-12H3,(H,35,36,37,39)/q-1/t27?,32-/m1/s1
InChIKeyVXKTXAGWDKOMKX-ZGKSLXBNSA-N
XLogP8.80
TPSA111.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.61
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171506907?
The IUPAC name of CID 171506907 (CID 171506907) is not available.
What is the SMILES notation for CID 171506907?
The canonical SMILES for CID 171506907 is CC[Si](C#C[C@@]1(CO[Si-](O[Si](O)(C(C)C)C(C)C)(C(C)C)C(C)C)CCC(n2cnc3c(Cl)nc(NC(C)=O)nc32)S1)(CC)CC.
What is the InChIKey of CID 171506907?
The InChIKey is VXKTXAGWDKOMKX-ZGKSLXBNSA-N. The full InChI is InChI=1S/C32H56ClN5O4SSi3/c1-13-44(14-2,15-3)19-18-32(20-41-46(24(8)9,25(10)11)42-45(40,22(4)5)23(6)7)17-16-27(43-32)38-21-34-28-29(33)36-31(35-26(12)39)37-30(28)38/h21-25,27,40H,13-17,20H2,1-12H3,(H,35,36,37,39)/q-1/t27?,32-/m1/s1.
What are the key properties of CID 171506907?
CID 171506907 has a molecular weight of 726.61 g/mol, XLogP of 8.80, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171506907 is sourced from PubChem (CID 171506907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).