CID 87449199

C62H82Cl2Zr-4 — CID 87449199

IUPAC—
SMILESC=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl
InChIInChI=1S/C31H37.C10H15.2C10H13.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h12-16H,11H2,1-10H3;6-8H,1-4H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;
InChIKeyPHRUAYSIAOOCIH-UHFFFAOYSA-N
MW989.47 g/mol
LogP17.85
Rot. Bonds

About CID 87449199

CID 87449199 (PubChem CID 87449199) has the molecular formula C62H82Cl2Zr-4 and a molecular weight of 989.47 g/mol.

Molecular Properties

Compound NameCID 87449199
PubChem CID87449199
Molecular FormulaC62H82Cl2Zr-4
Molecular Weight989.47 g/mol
Exact Mass986.49
IUPAC Name—
SMILESC=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl
InChIInChI=1S/C31H37.C10H15.2C10H13.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h12-16H,11H2,1-10H3;6-8H,1-4H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;
InChIKeyPHRUAYSIAOOCIH-UHFFFAOYSA-N
XLogP17.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.47
LogP ≤ 517.85
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 87449199?
The IUPAC name of CID 87449199 (CID 87449199) is not available.
What is the SMILES notation for CID 87449199?
The canonical SMILES for CID 87449199 is C=[Zr].CC(C)(C)C1=[C-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)C=C2C(C)(C)C.CC(C)(C)c1cc[c-]cc1.CC(C)(C)c1cc[c-]cc1.CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.
What is the InChIKey of CID 87449199?
The InChIKey is PHRUAYSIAOOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37.C10H15.2C10H13.CH2.2ClH.Zr/c1-28(2,3)26-16-30(7,8)24-12-18-11-19-13-25-23(15-21(19)20(18)14-22(24)26)27(29(4,5)6)17-31(25,9)10;1-8-5-6-9(7-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;;;;/h12-16H,11H2,1-10H3;6-8H,1-4H3;2*5-8H,1-3H3;1H2;2*1H;/q4*-1;;;;.
What are the key properties of CID 87449199?
CID 87449199 has a molecular weight of 989.47 g/mol, XLogP of 17.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87449199 is sourced from PubChem (CID 87449199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).