CID 87776367

C41H52Cl2Zr-2 — CID 87776367

IUPAC—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C21H21.C15H26.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h1-21H;14-15H,1-6,8-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyAVFIXOVQGFKYFW-UHFFFAOYSA-L
MW707.00 g/mol
LogP4.49
Rot. Bonds4

About CID 87776367

CID 87776367 (PubChem CID 87776367) has the molecular formula C41H52Cl2Zr-2 and a molecular weight of 707.00 g/mol.

Molecular Properties

Compound NameCID 87776367
PubChem CID87776367
Molecular FormulaC41H52Cl2Zr-2
Molecular Weight707.00 g/mol
Exact Mass704.25
IUPAC Name—
SMILESC1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C21H21.C15H26.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h1-21H;14-15H,1-6,8-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyAVFIXOVQGFKYFW-UHFFFAOYSA-L
XLogP4.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.00
LogP ≤ 54.49
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 87776367?
The IUPAC name of CID 87776367 (CID 87776367) is not available.
What is the SMILES notation for CID 87776367?
The canonical SMILES for CID 87776367 is C1=CC2[CH-]C3C4C=CC=CC4C4C=CC=CC4C3C2C=C1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CC1CCCCC1)CC1CCCCC1.
What is the InChIKey of CID 87776367?
The InChIKey is AVFIXOVQGFKYFW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C15H26.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h1-21H;14-15H,1-6,8-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87776367?
CID 87776367 has a molecular weight of 707.00 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87776367 is sourced from PubChem (CID 87776367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).