CID 87215054

C50H54Cl2Zr-2 — CID 87215054

IUPAC—
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1[C-]=CC(C2(C)CCCCC2)=C1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C13H19.C12H10.2ClH.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;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h7-13H,1-6H3;7,10-11H,3-5,8-9H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDIHDCJWQHUHTSR-UHFFFAOYSA-L
MW817.11 g/mol
LogP7.93
Rot. Bonds2

About CID 87215054

CID 87215054 (PubChem CID 87215054) has the molecular formula C50H54Cl2Zr-2 and a molecular weight of 817.11 g/mol.

Molecular Properties

Compound NameCID 87215054
PubChem CID87215054
Molecular FormulaC50H54Cl2Zr-2
Molecular Weight817.11 g/mol
Exact Mass814.27
IUPAC Name—
SMILESCC(=[Zr+2])c1ccc2ccccc2c1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1[C-]=CC(C2(C)CCCCC2)=C1.[Cl-].[Cl-]
InChIInChI=1S/C25H25.C13H19.C12H10.2ClH.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;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h7-13H,1-6H3;7,10-11H,3-5,8-9H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDIHDCJWQHUHTSR-UHFFFAOYSA-L
XLogP7.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.11
LogP ≤ 57.93
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 87215054?
The IUPAC name of CID 87215054 (CID 87215054) is not available.
What is the SMILES notation for CID 87215054?
The canonical SMILES for CID 87215054 is CC(=[Zr+2])c1ccc2ccccc2c1.CC1=CC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CC5(C)C.CC1[C-]=CC(C2(C)CCCCC2)=C1.[Cl-].[Cl-].
What is the InChIKey of CID 87215054?
The InChIKey is DIHDCJWQHUHTSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H25.C13H19.C12H10.2ClH.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;1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;1-2-10-7-8-11-5-3-4-6-12(11)9-10;;;/h7-13H,1-6H3;7,10-11H,3-5,8-9H2,1-2H3;3-9H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87215054?
CID 87215054 has a molecular weight of 817.11 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87215054 is sourced from PubChem (CID 87215054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).