CID 140540171

C42H52Zr — CID 140540171

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]=C1CCCCC1
InChIInChI=1S/C25H25.C11H17.C6H10.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;1-2-4-6-5-3-1;/h8-12H,7H2,1-6H3;7-9H,5H2,1-4H3;1-5H2;/q2*-1;;+2
InChIKeyKCOWGEWSLJKWQD-UHFFFAOYSA-N
MW648.10 g/mol
LogP11.48
Rot. Bonds1

About CID 140540171

CID 140540171 (PubChem CID 140540171) has the molecular formula C42H52Zr and a molecular weight of 648.10 g/mol.

Molecular Properties

Compound NameCID 140540171
PubChem CID140540171
Molecular FormulaC42H52Zr
Molecular Weight648.10 g/mol
Exact Mass646.31
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]=C1CCCCC1
InChIInChI=1S/C25H25.C11H17.C6H10.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;1-2-4-6-5-3-1;/h8-12H,7H2,1-6H3;7-9H,5H2,1-4H3;1-5H2;/q2*-1;;+2
InChIKeyKCOWGEWSLJKWQD-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.10
LogP ≤ 511.48
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 140540171?
The IUPAC name of CID 140540171 (CID 140540171) is not available.
What is the SMILES notation for CID 140540171?
The canonical SMILES for CID 140540171 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]=C1CCCCC1.
What is the InChIKey of CID 140540171?
The InChIKey is KCOWGEWSLJKWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25.C11H17.C6H10.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;1-2-4-6-5-3-1;/h8-12H,7H2,1-6H3;7-9H,5H2,1-4H3;1-5H2;/q2*-1;;+2.
What are the key properties of CID 140540171?
CID 140540171 has a molecular weight of 648.10 g/mol, XLogP of 11.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140540171 is sourced from PubChem (CID 140540171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).