CID 140540215

C50H70Zr — CID 140540215

IUPAC—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC
InChIInChI=1S/C31H37.C10H15.C9H18.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;1-3-5-7-9-8-6-4-2;/h12-16H,11H2,1-10H3;6-8H,1-4H3;3-8H2,1-2H3;/q2*-1;;+2
InChIKeyDQSSMVWUAKYHFZ-UHFFFAOYSA-N
MW762.33 g/mol
LogP14.56
Rot. Bonds6

About CID 140540215

CID 140540215 (PubChem CID 140540215) has the molecular formula C50H70Zr and a molecular weight of 762.33 g/mol.

Molecular Properties

Compound NameCID 140540215
PubChem CID140540215
Molecular FormulaC50H70Zr
Molecular Weight762.33 g/mol
Exact Mass760.45
IUPAC Name—
SMILESCC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC
InChIInChI=1S/C31H37.C10H15.C9H18.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;1-3-5-7-9-8-6-4-2;/h12-16H,11H2,1-10H3;6-8H,1-4H3;3-8H2,1-2H3;/q2*-1;;+2
InChIKeyDQSSMVWUAKYHFZ-UHFFFAOYSA-N
XLogP14.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.33
LogP ≤ 514.56
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 140540215?
The IUPAC name of CID 140540215 (CID 140540215) is not available.
What is the SMILES notation for CID 140540215?
The canonical SMILES for CID 140540215 is CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC1[C-]=CC(C(C)(C)C)=C1.CCCCC(=[Zr+2])CCCC.
What is the InChIKey of CID 140540215?
The InChIKey is DQSSMVWUAKYHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C10H15.C9H18.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;1-3-5-7-9-8-6-4-2;/h12-16H,11H2,1-10H3;6-8H,1-4H3;3-8H2,1-2H3;/q2*-1;;+2.
What are the key properties of CID 140540215?
CID 140540215 has a molecular weight of 762.33 g/mol, XLogP of 14.56, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140540215 is sourced from PubChem (CID 140540215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).