CID 135046555

C28H27NZr — CID 135046555

IUPAC—
SMILESCCCC(=[N-])/C(=[C-]/c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C18H17N.2C5H5.Zr/c1-2-9-18(19)17(16-12-7-4-8-13-16)14-15-10-5-3-6-11-15;2*1-2-4-5-3-1;/h3-8,10-13H,2,9H2,1H3;2*1-5H;/q-2;;;+2
InChIKeyDNQWFPHYUPXYTD-UHFFFAOYSA-N
MW468.76 g/mol
LogP6.77
Rot. Bonds5

About CID 135046555

CID 135046555 (PubChem CID 135046555) has the molecular formula C28H27NZr and a molecular weight of 468.76 g/mol.

Molecular Properties

Compound NameCID 135046555
PubChem CID135046555
Molecular FormulaC28H27NZr
Molecular Weight468.76 g/mol
Exact Mass467.12
IUPAC Name—
SMILESCCCC(=[N-])/C(=[C-]/c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C18H17N.2C5H5.Zr/c1-2-9-18(19)17(16-12-7-4-8-13-16)14-15-10-5-3-6-11-15;2*1-2-4-5-3-1;/h3-8,10-13H,2,9H2,1H3;2*1-5H;/q-2;;;+2
InChIKeyDNQWFPHYUPXYTD-UHFFFAOYSA-N
XLogP6.77
TPSA22.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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pent-1-en-2-ylbenzene
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1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
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8-phenyltetradec-7-en-7-ylbenzene
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Frequently Asked Questions

What is the IUPAC name of CID 135046555?
The IUPAC name of CID 135046555 (CID 135046555) is not available.
What is the SMILES notation for CID 135046555?
The canonical SMILES for CID 135046555 is CCCC(=[N-])/C(=[C-]/c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 135046555?
The InChIKey is DNQWFPHYUPXYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.2C5H5.Zr/c1-2-9-18(19)17(16-12-7-4-8-13-16)14-15-10-5-3-6-11-15;2*1-2-4-5-3-1;/h3-8,10-13H,2,9H2,1H3;2*1-5H;/q-2;;;+2.
What are the key properties of CID 135046555?
CID 135046555 has a molecular weight of 468.76 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046555 is sourced from PubChem (CID 135046555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).