CID 87364413

C52H60Cl2Zr-2 — CID 87364413

IUPAC—
SMILESCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=c1cccc2c1=Cc1ccccc1-2
InChIInChI=1S/C29H37.C13H8.C10H15.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-5,7-9H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCUKNNIOSSDDRGL-UHFFFAOYSA-L
MW847.18 g/mol
LogP7.24
Rot. Bonds

About CID 87364413

CID 87364413 (PubChem CID 87364413) has the molecular formula C52H60Cl2Zr-2 and a molecular weight of 847.18 g/mol.

Molecular Properties

Compound NameCID 87364413
PubChem CID87364413
Molecular FormulaC52H60Cl2Zr-2
Molecular Weight847.18 g/mol
Exact Mass844.31
IUPAC Name—
SMILESCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=c1cccc2c1=Cc1ccccc1-2
InChIInChI=1S/C29H37.C13H8.C10H15.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-5,7-9H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyCUKNNIOSSDDRGL-UHFFFAOYSA-L
XLogP7.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.18
LogP ≤ 57.24
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 87364413?
The IUPAC name of CID 87364413 (CID 87364413) is not available.
What is the SMILES notation for CID 87364413?
The canonical SMILES for CID 87364413 is CC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=c1cccc2c1=Cc1ccccc1-2.
What is the InChIKey of CID 87364413?
The InChIKey is CUKNNIOSSDDRGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C13H8.C10H15.2ClH.Zr/c1-18-25-22-17-19-13-9-10-14-20(19)24(22)21-15-11-12-16-23(21)29(25,8)28(6,7)27(4,5)26(18,2)3;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-5,7-9H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87364413?
CID 87364413 has a molecular weight of 847.18 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87364413 is sourced from PubChem (CID 87364413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).