CID 87447492

C38H42Cl2Zr-4 — CID 87447492

IUPAC—
SMILESC=[Zr].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CC1=CC(C)[C-]=C1.Cl.Cl.[CH3-].[c-]1ccccc1
InChIInChI=1S/C23H21.C7H9.C6H5.CH3.CH2.2ClH.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;1-6-3-4-7(2)5-6;1-2-4-6-5-3-1;;;;;/h5-7,10-13H,9H2,1-4H3;3,5,7H,1-2H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyWQJFZBDFXKYJNP-UHFFFAOYSA-N
MW660.88 g/mol
LogP10.36
Rot. Bonds

About CID 87447492

CID 87447492 (PubChem CID 87447492) has the molecular formula C38H42Cl2Zr-4 and a molecular weight of 660.88 g/mol.

Molecular Properties

Compound NameCID 87447492
PubChem CID87447492
Molecular FormulaC38H42Cl2Zr-4
Molecular Weight660.88 g/mol
Exact Mass658.17
IUPAC Name—
SMILESC=[Zr].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CC1=CC(C)[C-]=C1.Cl.Cl.[CH3-].[c-]1ccccc1
InChIInChI=1S/C23H21.C7H9.C6H5.CH3.CH2.2ClH.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;1-6-3-4-7(2)5-6;1-2-4-6-5-3-1;;;;;/h5-7,10-13H,9H2,1-4H3;3,5,7H,1-2H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;
InChIKeyWQJFZBDFXKYJNP-UHFFFAOYSA-N
XLogP10.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.88
LogP ≤ 510.36
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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Related Compounds

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CID 87449203
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CID 172841452
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Frequently Asked Questions

What is the IUPAC name of CID 87447492?
The IUPAC name of CID 87447492 (CID 87447492) is not available.
What is the SMILES notation for CID 87447492?
The canonical SMILES for CID 87447492 is C=[Zr].CC1(C)[C-]=Cc2cc3c(cc21)Cc1cc2c(cc1-3)C=CC2(C)C.CC1=CC(C)[C-]=C1.Cl.Cl.[CH3-].[c-]1ccccc1.
What is the InChIKey of CID 87447492?
The InChIKey is WQJFZBDFXKYJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21.C7H9.C6H5.CH3.CH2.2ClH.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;1-6-3-4-7(2)5-6;1-2-4-6-5-3-1;;;;;/h5-7,10-13H,9H2,1-4H3;3,5,7H,1-2H3;1-5H;1H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87447492?
CID 87447492 has a molecular weight of 660.88 g/mol, XLogP of 10.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87447492 is sourced from PubChem (CID 87447492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).