CID 166443687

C44H54MoO3Sn — CID 166443687

IUPAC—
SMILESCC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2[Sn])c(C(C)C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Mo]
InChIInChI=1S/C36H49.C5H5.3CO.Mo.Sn/c1-21(2)29-17-31(23(5)6)35(32(18-29)24(7)8)27-14-13-15-28(16-27)36-33(25(9)10)19-30(22(3)4)20-34(36)26(11)12;1-2-4-5-3-1;3*1-2;;/h13-15,17-26H,1-12H3;1-5H;;;;;
InChIKeyDXZGSYYCUGAYJY-UHFFFAOYSA-N
MW845.56 g/mol
LogP11.76
Rot. Bonds8

About CID 166443687

CID 166443687 (PubChem CID 166443687) has the molecular formula C44H54MoO3Sn and a molecular weight of 845.56 g/mol.

Molecular Properties

Compound NameCID 166443687
PubChem CID166443687
Molecular FormulaC44H54MoO3Sn
Molecular Weight845.56 g/mol
Exact Mass848.21
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2[Sn])c(C(C)C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Mo]
InChIInChI=1S/C36H49.C5H5.3CO.Mo.Sn/c1-21(2)29-17-31(23(5)6)35(32(18-29)24(7)8)27-14-13-15-28(16-27)36-33(25(9)10)19-30(22(3)4)20-34(36)26(11)12;1-2-4-5-3-1;3*1-2;;/h13-15,17-26H,1-12H3;1-5H;;;;;
InChIKeyDXZGSYYCUGAYJY-UHFFFAOYSA-N
XLogP11.76
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.56
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166443687?
The IUPAC name of CID 166443687 (CID 166443687) is not available.
What is the SMILES notation for CID 166443687?
The canonical SMILES for CID 166443687 is CC(C)c1cc(C(C)C)c(-c2cccc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c2[Sn])c(C(C)C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1C=CC=C1.[Mo].
What is the InChIKey of CID 166443687?
The InChIKey is DXZGSYYCUGAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49.C5H5.3CO.Mo.Sn/c1-21(2)29-17-31(23(5)6)35(32(18-29)24(7)8)27-14-13-15-28(16-27)36-33(25(9)10)19-30(22(3)4)20-34(36)26(11)12;1-2-4-5-3-1;3*1-2;;/h13-15,17-26H,1-12H3;1-5H;;;;;.
What are the key properties of CID 166443687?
CID 166443687 has a molecular weight of 845.56 g/mol, XLogP of 11.76, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166443687 is sourced from PubChem (CID 166443687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).