CID 87447960

C41H44Cl2Zr-2 — CID 87447960

IUPAC—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C23H21.C11H17.C7H6.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;1-7-5-3-2-4-6-7;;;/h5-13H,1-4H3;7-9H,5H2,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCDPYLQMIXNQDMC-UHFFFAOYSA-L
MW698.93 g/mol
LogP5.07
Rot. Bonds2

About CID 87447960

CID 87447960 (PubChem CID 87447960) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol.

Molecular Properties

Compound NameCID 87447960
PubChem CID87447960
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Name—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1
InChIInChI=1S/C23H21.C11H17.C7H6.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;1-7-5-3-2-4-6-7;;;/h5-13H,1-4H3;7-9H,5H2,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCDPYLQMIXNQDMC-UHFFFAOYSA-L
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 55.07
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 87447960?
The IUPAC name of CID 87447960 (CID 87447960) is not available.
What is the SMILES notation for CID 87447960?
The canonical SMILES for CID 87447960 is CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.CCC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 87447960?
The InChIKey is CDPYLQMIXNQDMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C11H17.C7H6.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-5-9-6-7-10(8-9)11(2,3)4;1-7-5-3-2-4-6-7;;;/h5-13H,1-4H3;7-9H,5H2,1-4H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87447960?
CID 87447960 has a molecular weight of 698.93 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447960 is sourced from PubChem (CID 87447960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).