CID 87447627

C37H36Cl2Zr-2 — CID 87447627

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C7H6.C5H5.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h8-12H,7H2,1-6H3;1-6H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQRYSSHQKZOEOPF-UHFFFAOYSA-L
MW642.83 g/mol
LogP3.15
Rot. Bonds1

About CID 87447627

CID 87447627 (PubChem CID 87447627) has the molecular formula C37H36Cl2Zr-2 and a molecular weight of 642.83 g/mol.

Molecular Properties

Compound NameCID 87447627
PubChem CID87447627
Molecular FormulaC37H36Cl2Zr-2
Molecular Weight642.83 g/mol
Exact Mass640.13
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C7H6.C5H5.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h8-12H,7H2,1-6H3;1-6H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyQRYSSHQKZOEOPF-UHFFFAOYSA-L
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.83
LogP ≤ 53.15
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 87447627?
The IUPAC name of CID 87447627 (CID 87447627) is not available.
What is the SMILES notation for CID 87447627?
The canonical SMILES for CID 87447627 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 87447627?
The InChIKey is QRYSSHQKZOEOPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C7H6.C5H5.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-7-5-3-2-4-6-7;1-2-4-5-3-1;;;/h8-12H,7H2,1-6H3;1-6H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87447627?
CID 87447627 has a molecular weight of 642.83 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447627 is sourced from PubChem (CID 87447627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).