CID 140525530

C57H74Zr-4 — CID 140525530

IUPAC—
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[c-]cc1.Cc1cc[c-]cc1
InChIInChI=1S/C29H37.C13H21.2C7H7.CH2.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;/h9-11,13-15,23H,12,16-17H2,1-8H3;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;/q4*-1;;
InChIKeyQINGJQUWNPHTRS-UHFFFAOYSA-N
MW850.44 g/mol
LogP15.66
Rot. Bonds3

About CID 140525530

CID 140525530 (PubChem CID 140525530) has the molecular formula C57H74Zr-4 and a molecular weight of 850.44 g/mol.

Molecular Properties

Compound NameCID 140525530
PubChem CID140525530
Molecular FormulaC57H74Zr-4
Molecular Weight850.44 g/mol
Exact Mass848.49
IUPAC Name—
SMILESC=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[c-]cc1.Cc1cc[c-]cc1
InChIInChI=1S/C29H37.C13H21.2C7H7.CH2.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;/h9-11,13-15,23H,12,16-17H2,1-8H3;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;/q4*-1;;
InChIKeyQINGJQUWNPHTRS-UHFFFAOYSA-N
XLogP15.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.44
LogP ≤ 515.66
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 140525530?
The IUPAC name of CID 140525530 (CID 140525530) is not available.
What is the SMILES notation for CID 140525530?
The canonical SMILES for CID 140525530 is C=[Zr].CCCCC1[C-]=CC(C(C)(C)C)=C1.C[C-]1C2=C3Cc4ccccc4C3=C3C=CCCC3C2(C)C(C)(C)C(C)(C)C1(C)C.Cc1cc[c-]cc1.Cc1cc[c-]cc1.
What is the InChIKey of CID 140525530?
The InChIKey is QINGJQUWNPHTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37.C13H21.2C7H7.CH2.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;1-5-6-7-11-8-9-12(10-11)13(2,3)4;2*1-7-5-3-2-4-6-7;;/h9-11,13-15,23H,12,16-17H2,1-8H3;9-11H,5-7H2,1-4H3;2*3-6H,1H3;1H2;/q4*-1;;.
What are the key properties of CID 140525530?
CID 140525530 has a molecular weight of 850.44 g/mol, XLogP of 15.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140525530 is sourced from PubChem (CID 140525530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).