CID 87772501

C51H54Cl2Zr — CID 87772501

IUPAC—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC1=CC(C)[C-]=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1
InChIInChI=1S/C31H37.C13H8Cl2.C7H9.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-6-3-4-7(2)5-6;/h11-17H,1-10H3;1-6,8-9H;3,5,7H,1-2H3;/q-1;;-1;+2
InChIKeyKAUSTEBQMFBLLC-UHFFFAOYSA-N
MW829.12 g/mol
LogP15.20
Rot. Bonds2

About CID 87772501

CID 87772501 (PubChem CID 87772501) has the molecular formula C51H54Cl2Zr and a molecular weight of 829.12 g/mol.

Molecular Properties

Compound NameCID 87772501
PubChem CID87772501
Molecular FormulaC51H54Cl2Zr
Molecular Weight829.12 g/mol
Exact Mass826.26
IUPAC Name—
SMILESCC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC1=CC(C)[C-]=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1
InChIInChI=1S/C31H37.C13H8Cl2.C7H9.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-6-3-4-7(2)5-6;/h11-17H,1-10H3;1-6,8-9H;3,5,7H,1-2H3;/q-1;;-1;+2
InChIKeyKAUSTEBQMFBLLC-UHFFFAOYSA-N
XLogP15.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.12
LogP ≤ 515.20
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 87772501?
The IUPAC name of CID 87772501 (CID 87772501) is not available.
What is the SMILES notation for CID 87772501?
The canonical SMILES for CID 87772501 is CC(C)(C)C1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C(C)(C)C)=CC5(C)C.CC1=CC(C)[C-]=C1.Clc1cccc(C(=[Zr+2])c2cccc(Cl)c2)c1.
What is the InChIKey of CID 87772501?
The InChIKey is KAUSTEBQMFBLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C13H8Cl2.C7H9.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;14-12-5-1-3-10(8-12)7-11-4-2-6-13(15)9-11;1-6-3-4-7(2)5-6;/h11-17H,1-10H3;1-6,8-9H;3,5,7H,1-2H3;/q-1;;-1;+2.
What are the key properties of CID 87772501?
CID 87772501 has a molecular weight of 829.12 g/mol, XLogP of 15.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87772501 is sourced from PubChem (CID 87772501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).