CID 173138235

C45H52Zr — CID 173138235

IUPAC—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C13H21.C7H6.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;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-7-5-3-2-4-6-7;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-6H;/q2*-1;;+2
InChIKeyHVYKDZWHVTWEOX-UHFFFAOYSA-N
MW684.14 g/mol
LogP12.62
Rot. Bonds3

About CID 173138235

CID 173138235 (PubChem CID 173138235) has the molecular formula C45H52Zr and a molecular weight of 684.14 g/mol.

Molecular Properties

Compound NameCID 173138235
PubChem CID173138235
Molecular FormulaC45H52Zr
Molecular Weight684.14 g/mol
Exact Mass682.31
IUPAC Name—
SMILESCC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C13H21.C7H6.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;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-7-5-3-2-4-6-7;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-6H;/q2*-1;;+2
InChIKeyHVYKDZWHVTWEOX-UHFFFAOYSA-N
XLogP12.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.14
LogP ≤ 512.62
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 173138235?
The IUPAC name of CID 173138235 (CID 173138235) is not available.
What is the SMILES notation for CID 173138235?
The canonical SMILES for CID 173138235 is CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 173138235?
The InChIKey is HVYKDZWHVTWEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C13H21.C7H6.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;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-7-5-3-2-4-6-7;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-6H;/q2*-1;;+2.
What are the key properties of CID 173138235?
CID 173138235 has a molecular weight of 684.14 g/mol, XLogP of 12.62, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173138235 is sourced from PubChem (CID 173138235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).