CID 87449325

C41H36Cl2Zr-2 — CID 87449325

IUPAC—
SMILESCC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h5-7,10-13H,9H2,1-4H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCQXIQKRHGLFHMZ-UHFFFAOYSA-L
MW690.87 g/mol
LogP3.79
Rot. Bonds2

About CID 87449325

CID 87449325 (PubChem CID 87449325) has the molecular formula C41H36Cl2Zr-2 and a molecular weight of 690.87 g/mol.

Molecular Properties

Compound NameCID 87449325
PubChem CID87449325
Molecular FormulaC41H36Cl2Zr-2
Molecular Weight690.87 g/mol
Exact Mass688.13
IUPAC Name—
SMILESCC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h5-7,10-13H,9H2,1-4H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCQXIQKRHGLFHMZ-UHFFFAOYSA-L
XLogP3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.87
LogP ≤ 53.79
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 87449325?
The IUPAC name of CID 87449325 (CID 87449325) is not available.
What is the SMILES notation for CID 87449325?
The canonical SMILES for CID 87449325 is CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87449325?
The InChIKey is CQXIQKRHGLFHMZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C13H10.C5H5.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-4-5-3-1;;;/h5-7,10-13H,9H2,1-4H3;1-10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449325?
CID 87449325 has a molecular weight of 690.87 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449325 is sourced from PubChem (CID 87449325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).