CID 87449203

C46H58Cl2Zr-4 — CID 87449203

IUPAC—
SMILESC=[Zr].CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C27H29.C10H15.C6H5.C2H5.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-2-4-6-5-3-1;1-2;;;;/h7-9,12-15H,10-11H2,1-6H3;6-8H,1-4H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyGHHXVHULTVGPCE-UHFFFAOYSA-N
MW773.10 g/mol
LogP13.35
Rot. Bonds

About CID 87449203

CID 87449203 (PubChem CID 87449203) has the molecular formula C46H58Cl2Zr-4 and a molecular weight of 773.10 g/mol.

Molecular Properties

Compound NameCID 87449203
PubChem CID87449203
Molecular FormulaC46H58Cl2Zr-4
Molecular Weight773.10 g/mol
Exact Mass770.30
IUPAC Name—
SMILESC=[Zr].CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[CH2-]C.[c-]1ccccc1
InChIInChI=1S/C27H29.C10H15.C6H5.C2H5.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-2-4-6-5-3-1;1-2;;;;/h7-9,12-15H,10-11H2,1-6H3;6-8H,1-4H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;
InChIKeyGHHXVHULTVGPCE-UHFFFAOYSA-N
XLogP13.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.10
LogP ≤ 513.35
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 87449203?
The IUPAC name of CID 87449203 (CID 87449203) is not available.
What is the SMILES notation for CID 87449203?
The canonical SMILES for CID 87449203 is C=[Zr].CC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.[CH2-]C.[c-]1ccccc1.
What is the InChIKey of CID 87449203?
The InChIKey is GHHXVHULTVGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29.C10H15.C6H5.C2H5.CH2.2ClH.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;1-8-5-6-9(7-8)10(2,3)4;1-2-4-6-5-3-1;1-2;;;;/h7-9,12-15H,10-11H2,1-6H3;6-8H,1-4H3;1-5H;1H2,2H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87449203?
CID 87449203 has a molecular weight of 773.10 g/mol, XLogP of 13.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449203 is sourced from PubChem (CID 87449203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).