CID 87449153

C43H40Cl2Zr-2 — CID 87449153

IUPAC—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21.C15H14.C5H5.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyUSMONTXNGQDWGI-UHFFFAOYSA-L
MW718.92 g/mol
LogP4.83
Rot. Bonds4

About CID 87449153

CID 87449153 (PubChem CID 87449153) has the molecular formula C43H40Cl2Zr-2 and a molecular weight of 718.92 g/mol.

Molecular Properties

Compound NameCID 87449153
PubChem CID87449153
Molecular FormulaC43H40Cl2Zr-2
Molecular Weight718.92 g/mol
Exact Mass716.16
IUPAC Name—
SMILESCC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H21.C15H14.C5H5.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyUSMONTXNGQDWGI-UHFFFAOYSA-L
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.92
LogP ≤ 54.83
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 87449153?
The IUPAC name of CID 87449153 (CID 87449153) is not available.
What is the SMILES notation for CID 87449153?
The canonical SMILES for CID 87449153 is CC1(C)C=Cc2cc3c(cc21)[cH-]c1cc2c(cc13)C=CC2(C)C.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of CID 87449153?
The InChIKey is USMONTXNGQDWGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21.C15H14.C5H5.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h5-13H,1-4H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87449153?
CID 87449153 has a molecular weight of 718.92 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449153 is sourced from PubChem (CID 87449153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).