CID 87449280

C47H56Cl2Zr-2 — CID 87449280

IUPAC—
SMILESCC(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-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C31H37.C9H13.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIJXQPTKDVXWBQZ-UHFFFAOYSA-L
MW783.10 g/mol
LogP6.62
Rot. Bonds1

About CID 87449280

CID 87449280 (PubChem CID 87449280) has the molecular formula C47H56Cl2Zr-2 and a molecular weight of 783.10 g/mol.

Molecular Properties

Compound NameCID 87449280
PubChem CID87449280
Molecular FormulaC47H56Cl2Zr-2
Molecular Weight783.10 g/mol
Exact Mass780.28
IUPAC Name—
SMILESCC(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-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C31H37.C9H13.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIJXQPTKDVXWBQZ-UHFFFAOYSA-L
XLogP6.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.10
LogP ≤ 56.62
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 87449280?
The IUPAC name of CID 87449280 (CID 87449280) is not available.
What is the SMILES notation for CID 87449280?
The canonical SMILES for CID 87449280 is 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-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 87449280?
The InChIKey is IJXQPTKDVXWBQZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H37.C9H13.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h12-16H,11H2,1-10H3;6-7H,4H2,1-3H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87449280?
CID 87449280 has a molecular weight of 783.10 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449280 is sourced from PubChem (CID 87449280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).