CID 140540298

C43H48Zr — CID 140540298

IUPAC—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCC1[C-]=CC(C(C)(C)C)=C1.[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C11H17.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;1-5-9-6-7-10(8-9)11(2,3)4;1-7-5-3-2-4-6-7;/h8-12H,7H2,1-6H3;7-9H,5H2,1-4H3;1-6H;/q2*-1;;+2
InChIKeySYXYZZLRIPFVPA-UHFFFAOYSA-N
MW656.08 g/mol
LogP11.19
Rot. Bonds2

About CID 140540298

CID 140540298 (PubChem CID 140540298) has the molecular formula C43H48Zr and a molecular weight of 656.08 g/mol.

Molecular Properties

Compound NameCID 140540298
PubChem CID140540298
Molecular FormulaC43H48Zr
Molecular Weight656.08 g/mol
Exact Mass654.28
IUPAC Name—
SMILESCC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCC1[C-]=CC(C(C)(C)C)=C1.[Zr+2]=Cc1ccccc1
InChIInChI=1S/C25H25.C11H17.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;1-5-9-6-7-10(8-9)11(2,3)4;1-7-5-3-2-4-6-7;/h8-12H,7H2,1-6H3;7-9H,5H2,1-4H3;1-6H;/q2*-1;;+2
InChIKeySYXYZZLRIPFVPA-UHFFFAOYSA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.08
LogP ≤ 511.19
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 140540298?
The IUPAC name of CID 140540298 (CID 140540298) is not available.
What is the SMILES notation for CID 140540298?
The canonical SMILES for CID 140540298 is CC1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C.CCC1[C-]=CC(C(C)(C)C)=C1.[Zr+2]=Cc1ccccc1.
What is the InChIKey of CID 140540298?
The InChIKey is SYXYZZLRIPFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C11H17.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;1-5-9-6-7-10(8-9)11(2,3)4;1-7-5-3-2-4-6-7;/h8-12H,7H2,1-6H3;7-9H,5H2,1-4H3;1-6H;/q2*-1;;+2.
What are the key properties of CID 140540298?
CID 140540298 has a molecular weight of 656.08 g/mol, XLogP of 11.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140540298 is sourced from PubChem (CID 140540298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).