CID 87447289

C49H64Cl2Zr-4 — CID 87447289

IUPAC—
SMILESC=[Zr].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C31H37.C9H13.C6H5.C2H5.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;1-2;;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyBQXIQHOGBNWXLP-UHFFFAOYSA-N
MW815.18 g/mol
LogP14.36
Rot. Bonds

About CID 87447289

CID 87447289 (PubChem CID 87447289) has the molecular formula C49H64Cl2Zr-4 and a molecular weight of 815.18 g/mol.

Molecular Properties

Compound NameCID 87447289
PubChem CID87447289
Molecular FormulaC49H64Cl2Zr-4
Molecular Weight815.18 g/mol
Exact Mass812.35
IUPAC Name—
SMILESC=[Zr].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C31H37.C9H13.C6H5.C2H5.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;1-2;;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyBQXIQHOGBNWXLP-UHFFFAOYSA-N
XLogP14.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.18
LogP ≤ 514.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87447289?
The IUPAC name of CID 87447289 (CID 87447289) is not available.
What is the SMILES notation for CID 87447289?
The canonical SMILES for CID 87447289 is C=[Zr].CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.Cl.Cl.[CH2-]C.[c-]1ccccc1.
What is the InChIKey of CID 87447289?
The InChIKey is BQXIQHOGBNWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C9H13.C6H5.C2H5.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;1-2;;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87447289?
CID 87447289 has a molecular weight of 815.18 g/mol, XLogP of 14.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447289 is sourced from PubChem (CID 87447289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).