CID 87447939

C45H60Cl2Zr-2 — CID 87447939

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H13.C9H18.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-9(2,3)8-6-4-5-7-8;1-3-5-7-9-8-6-4-2;;;/h7-8,11-15H,9-10H2,1-6H3;6-7H,4H2,1-3H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHYFIMDULGZSWMM-UHFFFAOYSA-L
MW763.10 g/mol
LogP7.70
Rot. Bonds6

About CID 87447939

CID 87447939 (PubChem CID 87447939) has the molecular formula C45H60Cl2Zr-2 and a molecular weight of 763.10 g/mol.

Molecular Properties

Compound NameCID 87447939
PubChem CID87447939
Molecular FormulaC45H60Cl2Zr-2
Molecular Weight763.10 g/mol
Exact Mass760.31
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-]
InChIInChI=1S/C27H29.C9H13.C9H18.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-9(2,3)8-6-4-5-7-8;1-3-5-7-9-8-6-4-2;;;/h7-8,11-15H,9-10H2,1-6H3;6-7H,4H2,1-3H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyHYFIMDULGZSWMM-UHFFFAOYSA-L
XLogP7.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.10
LogP ≤ 57.70
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 87447939?
The IUPAC name of CID 87447939 (CID 87447939) is not available.
What is the SMILES notation for CID 87447939?
The canonical SMILES for CID 87447939 is CC(C)(C)C1=CC[C-]=C1.CC1=CCC(C)(C)c2cc3[cH-]c4cc5c(cc4c3cc21)C(C)=CCC5(C)C.CCCCC(=[Zr+2])CCCC.[Cl-].[Cl-].
What is the InChIKey of CID 87447939?
The InChIKey is HYFIMDULGZSWMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C9H13.C9H18.2ClH.Zr/c1-16-7-9-26(3,4)24-12-18-11-19-13-25-21(17(2)8-10-27(25,5)6)15-23(19)22(18)14-20(16)24;1-9(2,3)8-6-4-5-7-8;1-3-5-7-9-8-6-4-2;;;/h7-8,11-15H,9-10H2,1-6H3;6-7H,4H2,1-3H3;3-8H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87447939?
CID 87447939 has a molecular weight of 763.10 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447939 is sourced from PubChem (CID 87447939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).