CID 134903201

C36H33PZr — CID 134903201

IUPAC—
SMILESCC(C)(C)P1C(c2ccccc2)=[C-]/C1=C(\c1[c-]cccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C26H23P.2C5H5.Zr/c1-26(2,3)27-23(20-13-7-4-8-14-20)19-24(27)25(21-15-9-5-10-16-21)22-17-11-6-12-18-22;2*1-2-4-5-3-1;/h4-17H,1-3H3;2*1-5H;/q-2;;;+2/b25-24+;;;
InChIKeyJUEFIWUKBSDDEL-ASYOLLPPSA-N
MW587.86 g/mol
LogP9.42
Rot. Bonds3

About CID 134903201

CID 134903201 (PubChem CID 134903201) has the molecular formula C36H33PZr and a molecular weight of 587.86 g/mol.

Molecular Properties

Compound NameCID 134903201
PubChem CID134903201
Molecular FormulaC36H33PZr
Molecular Weight587.86 g/mol
Exact Mass586.14
IUPAC Name—
SMILESCC(C)(C)P1C(c2ccccc2)=[C-]/C1=C(\c1[c-]cccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2]
InChIInChI=1S/C26H23P.2C5H5.Zr/c1-26(2,3)27-23(20-13-7-4-8-14-20)19-24(27)25(21-15-9-5-10-16-21)22-17-11-6-12-18-22;2*1-2-4-5-3-1;/h4-17H,1-3H3;2*1-5H;/q-2;;;+2/b25-24+;;;
InChIKeyJUEFIWUKBSDDEL-ASYOLLPPSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.86
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134903201?
The IUPAC name of CID 134903201 (CID 134903201) is not available.
What is the SMILES notation for CID 134903201?
The canonical SMILES for CID 134903201 is CC(C)(C)P1C(c2ccccc2)=[C-]/C1=C(\c1[c-]cccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+2].
What is the InChIKey of CID 134903201?
The InChIKey is JUEFIWUKBSDDEL-ASYOLLPPSA-N. The full InChI is InChI=1S/C26H23P.2C5H5.Zr/c1-26(2,3)27-23(20-13-7-4-8-14-20)19-24(27)25(21-15-9-5-10-16-21)22-17-11-6-12-18-22;2*1-2-4-5-3-1;/h4-17H,1-3H3;2*1-5H;/q-2;;;+2/b25-24+;;;.
What are the key properties of CID 134903201?
CID 134903201 has a molecular weight of 587.86 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134903201 is sourced from PubChem (CID 134903201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).