bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate

C17H15N2S2U-9 — CID 11986040

IUPACbis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate
SMILES[N-]=C=S.[N-]=C=S.[U].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/3C5H5.2CNS.U/c3*1-2-4-5-3-1;2*2-1-3;/h3*1-5H;;;/q-5;4*-1;
InChIKeyXJMZQWQBQABZOW-UHFFFAOYSA-N
MW549.48 g/mol
LogP5.53
Rot. Bonds

About bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate

bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate (PubChem CID 11986040) has the molecular formula C17H15N2S2U-9 and a molecular weight of 549.48 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate
PubChem CID11986040
Molecular FormulaC17H15N2S2U-9
Molecular Weight549.48 g/mol
Exact Mass549.12
IUPAC Namebis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate
SMILES[N-]=C=S.[N-]=C=S.[U].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/3C5H5.2CNS.U/c3*1-2-4-5-3-1;2*2-1-3;/h3*1-5H;;;/q-5;4*-1;
InChIKeyXJMZQWQBQABZOW-UHFFFAOYSA-N
XLogP5.53
TPSA44.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate?
The IUPAC name of bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate (CID 11986040) is bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate.
What is the SMILES notation for bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate?
The canonical SMILES for bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate is [N-]=C=S.[N-]=C=S.[U].[cH-]1[cH-][cH-][cH-][cH-]1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate?
The InChIKey is XJMZQWQBQABZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H5.2CNS.U/c3*1-2-4-5-3-1;2*2-1-3;/h3*1-5H;;;/q-5;4*-1;.
What are the key properties of bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate?
bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate has a molecular weight of 549.48 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);cyclopentane;uranium;diisothiocyanate is sourced from PubChem (CID 11986040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).