CID 159010479

C42H47Cl2Zr- — CID 159010479

IUPAC—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37.C13H10.2ClH.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(8-4-1)11-13-9-5-2-6-10-13;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyFKSZPPSDRBYYBF-UHFFFAOYSA-L
MW713.97 g/mol
LogP4.78
Rot. Bonds2

About CID 159010479

CID 159010479 (PubChem CID 159010479) has the molecular formula C42H47Cl2Zr- and a molecular weight of 713.97 g/mol.

Molecular Properties

Compound NameCID 159010479
PubChem CID159010479
Molecular FormulaC42H47Cl2Zr-
Molecular Weight713.97 g/mol
Exact Mass711.21
IUPAC Name—
SMILESC[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37.C13H10.2ClH.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(8-4-1)11-13-9-5-2-6-10-13;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2
InChIKeyFKSZPPSDRBYYBF-UHFFFAOYSA-L
XLogP4.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.97
LogP ≤ 54.78
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 159010479?
The IUPAC name of CID 159010479 (CID 159010479) is not available.
What is the SMILES notation for CID 159010479?
The canonical SMILES for CID 159010479 is C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 159010479?
The InChIKey is FKSZPPSDRBYYBF-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H37.C13H10.2ClH.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(8-4-1)11-13-9-5-2-6-10-13;;;/h9-11,13-15,23H,12,16-17H2,1-8H3;1-10H;2*1H;/q-1;;;;+2/p-2.
What are the key properties of CID 159010479?
CID 159010479 has a molecular weight of 713.97 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159010479 is sourced from PubChem (CID 159010479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).