CID 23124218

C32H36Cl2Zr-2 — CID 23124218

IUPAC—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H21.C6H10.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h1-21H;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHRAKARWBFRNRBH-UHFFFAOYSA-L
MW582.77 g/mol
LogP1.51
Rot. Bonds

About CID 23124218

CID 23124218 (PubChem CID 23124218) has the molecular formula C32H36Cl2Zr-2 and a molecular weight of 582.77 g/mol.

Molecular Properties

Compound NameCID 23124218
PubChem CID23124218
Molecular FormulaC32H36Cl2Zr-2
Molecular Weight582.77 g/mol
Exact Mass580.13
IUPAC Name—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H21.C6H10.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h1-21H;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHRAKARWBFRNRBH-UHFFFAOYSA-L
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 51.51
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 23124218?
The IUPAC name of CID 23124218 (CID 23124218) is not available.
What is the SMILES notation for CID 23124218?
The canonical SMILES for CID 23124218 is C1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of CID 23124218?
The InChIKey is HRAKARWBFRNRBH-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C6H10.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-2-4-6-5-3-1;1-2-4-5-3-1;;;/h1-21H;1-5H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 23124218?
CID 23124218 has a molecular weight of 582.77 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23124218 is sourced from PubChem (CID 23124218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).