CID 159184828

C45H48Cl2Zr-2 — CID 159184828

IUPAC—
SMILESC1=CC2=C3C(=C4[CH-]CCCC4C2CC1)Cc1ccccc13.CC(C)(C(=[Zr+2])C(C)(C)c1ccccc1)c1ccccc1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H21.C19H22.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-18(2,16-11-7-5-8-12-16)15-19(3,4)17-13-9-6-10-14-17;1-2-4-5-3-1;;;/h1-2,6-8,11-12,16-17H,3-5,9-10,13H2;5-14H,1-4H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyFOYODKASZKTRPQ-UHFFFAOYSA-L
MW751.01 g/mol
LogP5.35
Rot. Bonds4

About CID 159184828

CID 159184828 (PubChem CID 159184828) has the molecular formula C45H48Cl2Zr-2 and a molecular weight of 751.01 g/mol.

Molecular Properties

Compound NameCID 159184828
PubChem CID159184828
Molecular FormulaC45H48Cl2Zr-2
Molecular Weight751.01 g/mol
Exact Mass748.22
IUPAC Name—
SMILESC1=CC2=C3C(=C4[CH-]CCCC4C2CC1)Cc1ccccc13.CC(C)(C(=[Zr+2])C(C)(C)c1ccccc1)c1ccccc1.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H21.C19H22.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-18(2,16-11-7-5-8-12-16)15-19(3,4)17-13-9-6-10-14-17;1-2-4-5-3-1;;;/h1-2,6-8,11-12,16-17H,3-5,9-10,13H2;5-14H,1-4H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyFOYODKASZKTRPQ-UHFFFAOYSA-L
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.01
LogP ≤ 55.35
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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3-[cyclopenta-1,3-dien-1-yl-bis[3-(trifluoromethyl)phenyl]methyl]-3,4,4,5,5,6,6,7-octamethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,11,13,15,17,19-hexaene
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Frequently Asked Questions

What is the IUPAC name of CID 159184828?
The IUPAC name of CID 159184828 (CID 159184828) is not available.
What is the SMILES notation for CID 159184828?
The canonical SMILES for CID 159184828 is C1=CC2=C3C(=C4[CH-]CCCC4C2CC1)Cc1ccccc13.CC(C)(C(=[Zr+2])C(C)(C)c1ccccc1)c1ccccc1.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of CID 159184828?
The InChIKey is FOYODKASZKTRPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H21.C19H22.C5H5.2ClH.Zr/c1-2-8-15-14(7-1)13-20-18-11-4-3-9-16(18)17-10-5-6-12-19(17)21(15)20;1-18(2,16-11-7-5-8-12-16)15-19(3,4)17-13-9-6-10-14-17;1-2-4-5-3-1;;;/h1-2,6-8,11-12,16-17H,3-5,9-10,13H2;5-14H,1-4H3;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of CID 159184828?
CID 159184828 has a molecular weight of 751.01 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159184828 is sourced from PubChem (CID 159184828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).