CID 87447858

C52H58Cl4Zr-2 — CID 87447858

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29.C11H17.2C7H5Cl.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-5-9-6-7-10(8-9)11(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h7-9,12-15H,10-11H2,1-6H3;7-9H,5H2,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeySAFAFFYBHJCYNZ-UHFFFAOYSA-N
MW916.07 g/mol
LogP15.52
Rot. Bonds3

About CID 87447858

CID 87447858 (PubChem CID 87447858) has the molecular formula C52H58Cl4Zr-2 and a molecular weight of 916.07 g/mol.

Molecular Properties

Compound NameCID 87447858
PubChem CID87447858
Molecular FormulaC52H58Cl4Zr-2
Molecular Weight916.07 g/mol
Exact Mass912.24
IUPAC Name—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29.C11H17.2C7H5Cl.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-5-9-6-7-10(8-9)11(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h7-9,12-15H,10-11H2,1-6H3;7-9H,5H2,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeySAFAFFYBHJCYNZ-UHFFFAOYSA-N
XLogP15.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.07
LogP ≤ 515.52
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 87447858?
The IUPAC name of CID 87447858 (CID 87447858) is not available.
What is the SMILES notation for CID 87447858?
The canonical SMILES for CID 87447858 is CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CCC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 87447858?
The InChIKey is SAFAFFYBHJCYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29.C11H17.2C7H5Cl.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-5-9-6-7-10(8-9)11(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h7-9,12-15H,10-11H2,1-6H3;7-9H,5H2,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;.
What are the key properties of CID 87447858?
CID 87447858 has a molecular weight of 916.07 g/mol, XLogP of 15.52, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447858 is sourced from PubChem (CID 87447858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).