CID 158713084

C56H60Cl2Zr-2 — CID 158713084

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(CC23CC4CC(CC(C4)C2)C3)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25.C18H25.C13H10.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h8-12H,7H2,1-6H3;3-4,14-16H,5-11H2,1-2H3;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBUZRZRMUAPWRPU-UHFFFAOYSA-L
MW895.23 g/mol
LogP8.04
Rot. Bonds4

About CID 158713084

CID 158713084 (PubChem CID 158713084) has the molecular formula C56H60Cl2Zr-2 and a molecular weight of 895.23 g/mol.

Molecular Properties

Compound NameCID 158713084
PubChem CID158713084
Molecular FormulaC56H60Cl2Zr-2
Molecular Weight895.23 g/mol
Exact Mass892.31
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(CC23CC4CC(CC(C4)C2)C3)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25.C18H25.C13H10.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h8-12H,7H2,1-6H3;3-4,14-16H,5-11H2,1-2H3;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBUZRZRMUAPWRPU-UHFFFAOYSA-L
XLogP8.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.23
LogP ≤ 58.04
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 158713084?
The IUPAC name of CID 158713084 (CID 158713084) is not available.
What is the SMILES notation for CID 158713084?
The canonical SMILES for CID 158713084 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.Cc1cc(CC23CC4CC(CC(C4)C2)C3)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 158713084?
The InChIKey is BUZRZRMUAPWRPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C18H25.C13H10.2ClH.Zr/c1-14-12-24(3,4)22-8-16-7-17-9-23-19(15(2)13-25(23,5)6)11-21(17)20(16)10-18(14)22;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;;;/h8-12H,7H2,1-6H3;3-4,14-16H,5-11H2,1-2H3;1-10H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 158713084?
CID 158713084 has a molecular weight of 895.23 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158713084 is sourced from PubChem (CID 158713084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).