CID 11767075

C36H47NZr — CID 11767075

IUPAC—
SMILESCCC/[C-]=C(\CCC)[C@]1([N-]c2ccccc2)C[C@H]2CCCC2=C1CCCC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C26H37N.2C5H5.Zr/c1-4-7-15-22(13-6-3)26(27-23-16-10-9-11-17-23)20-21-14-12-18-24(21)25(26)19-8-5-2;2*1-2-4-5-3-1;/h9-11,16-17,21H,4-8,12-14,18-20H2,1-3H3;2*1-5H;/q-2;;;+2/t21-,26-;;;/m1.../s1
InChIKeyBHHVVOAHOSISGY-HZIZHNBUSA-N
MW585.00 g/mol
LogP10.49
Rot. Bonds10

About CID 11767075

CID 11767075 (PubChem CID 11767075) has the molecular formula C36H47NZr and a molecular weight of 585.00 g/mol.

Molecular Properties

Compound NameCID 11767075
PubChem CID11767075
Molecular FormulaC36H47NZr
Molecular Weight585.00 g/mol
Exact Mass583.28
IUPAC Name—
SMILESCCC/[C-]=C(\CCC)[C@]1([N-]c2ccccc2)C[C@H]2CCCC2=C1CCCC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C26H37N.2C5H5.Zr/c1-4-7-15-22(13-6-3)26(27-23-16-10-9-11-17-23)20-21-14-12-18-24(21)25(26)19-8-5-2;2*1-2-4-5-3-1;/h9-11,16-17,21H,4-8,12-14,18-20H2,1-3H3;2*1-5H;/q-2;;;+2/t21-,26-;;;/m1.../s1
InChIKeyBHHVVOAHOSISGY-HZIZHNBUSA-N
XLogP10.49
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11767075?
The IUPAC name of CID 11767075 (CID 11767075) is not available.
What is the SMILES notation for CID 11767075?
The canonical SMILES for CID 11767075 is CCC/[C-]=C(\CCC)[C@]1([N-]c2ccccc2)C[C@H]2CCCC2=C1CCCC.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 11767075?
The InChIKey is BHHVVOAHOSISGY-HZIZHNBUSA-N. The full InChI is InChI=1S/C26H37N.2C5H5.Zr/c1-4-7-15-22(13-6-3)26(27-23-16-10-9-11-17-23)20-21-14-12-18-24(21)25(26)19-8-5-2;2*1-2-4-5-3-1;/h9-11,16-17,21H,4-8,12-14,18-20H2,1-3H3;2*1-5H;/q-2;;;+2/t21-,26-;;;/m1.../s1.
What are the key properties of CID 11767075?
CID 11767075 has a molecular weight of 585.00 g/mol, XLogP of 10.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11767075 is sourced from PubChem (CID 11767075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).