CID 87448394

C50H54Cl2Zr-2 — CID 87448394

IUPAC—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h7-9,12-15H,10-11H2,1-6H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZUZPKSWCHPGBFS-UHFFFAOYSA-L
MW817.11 g/mol
LogP7.02
Rot. Bonds2

About CID 87448394

CID 87448394 (PubChem CID 87448394) has the molecular formula C50H54Cl2Zr-2 and a molecular weight of 817.11 g/mol.

Molecular Properties

Compound NameCID 87448394
PubChem CID87448394
Molecular FormulaC50H54Cl2Zr-2
Molecular Weight817.11 g/mol
Exact Mass814.27
IUPAC Name—
SMILESCC1=C[CH-]C(C)(C)c2cc3c(cc21)-c1cc2c(cc1C3)C(C)(C)CC=C2C.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h7-9,12-15H,10-11H2,1-6H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZUZPKSWCHPGBFS-UHFFFAOYSA-L
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.11
LogP ≤ 57.02
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 87448394?
The IUPAC name of CID 87448394 (CID 87448394) is not available.
What is the SMILES notation for CID 87448394?
The canonical SMILES for CID 87448394 is 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-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87448394?
The InChIKey is ZUZPKSWCHPGBFS-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H29.C13H10.C10H15.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-8-5-6-9(7-8)10(2,3)4;;;/h7-9,12-15H,10-11H2,1-6H3;1-10H;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 87448394?
CID 87448394 has a molecular weight of 817.11 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87448394 is sourced from PubChem (CID 87448394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).