CID 87449514

C51H56Cl4Zr-2 — CID 87449514

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29.C10H15.2C7H5Cl.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;1-8-5-6-9(7-8)10(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h7-9,12-15H,10-11H2,1-6H3;6-8H,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeySJRSCVBZUNPZNE-UHFFFAOYSA-N
MW902.04 g/mol
LogP15.13
Rot. Bonds2

About CID 87449514

CID 87449514 (PubChem CID 87449514) has the molecular formula C51H56Cl4Zr-2 and a molecular weight of 902.04 g/mol.

Molecular Properties

Compound NameCID 87449514
PubChem CID87449514
Molecular FormulaC51H56Cl4Zr-2
Molecular Weight902.04 g/mol
Exact Mass898.22
IUPAC Name—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H29.C10H15.2C7H5Cl.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;1-8-5-6-9(7-8)10(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h7-9,12-15H,10-11H2,1-6H3;6-8H,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;
InChIKeySJRSCVBZUNPZNE-UHFFFAOYSA-N
XLogP15.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.04
LogP ≤ 515.13
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 87449514?
The IUPAC name of CID 87449514 (CID 87449514) is not available.
What is the SMILES notation for CID 87449514?
The canonical SMILES for CID 87449514 is CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of CID 87449514?
The InChIKey is SJRSCVBZUNPZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29.C10H15.2C7H5Cl.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;1-8-5-6-9(7-8)10(2,3)4;2*1-6-2-4-7(8)5-3-6;;;/h7-9,12-15H,10-11H2,1-6H3;6-8H,1-4H3;2*1-5H;2*1H;/q2*-1;;;;;.
What are the key properties of CID 87449514?
CID 87449514 has a molecular weight of 902.04 g/mol, XLogP of 15.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449514 is sourced from PubChem (CID 87449514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).