CID 87161355

C43H44Cl2Zr-2 — CID 87161355

IUPAC—
SMILESC1=CC2=C3C(=C4[CH-]CCCC4C2CC1)Cc1ccccc13.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H21.C17H18.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-2,6-8,11-12,16-17H,3-5,9-10,13H2;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCPQVAUWIPCSUJO-UHFFFAOYSA-L
MW722.96 g/mol
LogP4.56
Rot. Bonds6

About CID 87161355

CID 87161355 (PubChem CID 87161355) has the molecular formula C43H44Cl2Zr-2 and a molecular weight of 722.96 g/mol.

Molecular Properties

Compound NameCID 87161355
PubChem CID87161355
Molecular FormulaC43H44Cl2Zr-2
Molecular Weight722.96 g/mol
Exact Mass720.19
IUPAC Name—
SMILESC1=CC2=C3C(=C4[CH-]CCCC4C2CC1)Cc1ccccc13.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H21.C17H18.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-2,6-8,11-12,16-17H,3-5,9-10,13H2;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCPQVAUWIPCSUJO-UHFFFAOYSA-L
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.96
LogP ≤ 54.56
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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CID 21253595
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-1,9-dihydrofluoren-1-ide;1,5-diphenylpentan-3-ylidenezirconium(2+)
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Frequently Asked Questions

What is the IUPAC name of CID 87161355?
The IUPAC name of CID 87161355 (CID 87161355) is not available.
What is the SMILES notation for CID 87161355?
The canonical SMILES for CID 87161355 is C1=CC2=C3C(=C4[CH-]CCCC4C2CC1)Cc1ccccc13.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of CID 87161355?
The InChIKey is CPQVAUWIPCSUJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C17H18.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;1-4-10-16(11-5-1)14-8-3-9-15-17-12-6-2-7-13-17;1-2-4-5-3-1;;;/h1-2,6-8,11-12,16-17H,3-5,9-10,13H2;1-2,4-7,10-13H,8-9,14-15H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87161355?
CID 87161355 has a molecular weight of 722.96 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87161355 is sourced from PubChem (CID 87161355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).