CID 87449513

C35H40Cl2Zr-2 — CID 87449513

IUPAC—
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[Cl-].[Cl-]
InChIInChI=1S/C23H21.C9H13.C3H6.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,10-13H,9H2,1-4H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLACBMKRUGDDRAF-UHFFFAOYSA-L
MW622.84 g/mol
LogP3.15
Rot. Bonds

About CID 87449513

CID 87449513 (PubChem CID 87449513) has the molecular formula C35H40Cl2Zr-2 and a molecular weight of 622.84 g/mol.

Molecular Properties

Compound NameCID 87449513
PubChem CID87449513
Molecular FormulaC35H40Cl2Zr-2
Molecular Weight622.84 g/mol
Exact Mass620.16
IUPAC Name—
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[Cl-].[Cl-]
InChIInChI=1S/C23H21.C9H13.C3H6.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,10-13H,9H2,1-4H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLACBMKRUGDDRAF-UHFFFAOYSA-L
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.84
LogP ≤ 53.15
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 87449513?
The IUPAC name of CID 87449513 (CID 87449513) is not available.
What is the SMILES notation for CID 87449513?
The canonical SMILES for CID 87449513 is CC(C)(C)C1=CC[C-]=C1.CC(C)=[Zr+2].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.[Cl-].[Cl-].
What is the InChIKey of CID 87449513?
The InChIKey is LACBMKRUGDDRAF-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C9H13.C3H6.2ClH.Zr/c1-22(2)7-5-14-10-18-16(12-20(14)22)9-17-13-21-15(11-19(17)18)6-8-23(21,3)4;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h5-7,10-13H,9H2,1-4H3;6-7H,4H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of CID 87449513?
CID 87449513 has a molecular weight of 622.84 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449513 is sourced from PubChem (CID 87449513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).