3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride

C23H21Cl2OZr — CID 87997673

IUPAC3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride
SMILESCC=c1ccc2c(c1C1=CC(CCCO)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H21O.2ClH.Zr/c1-2-17-11-12-21-20-8-4-3-7-18(20)15-22(21)23(17)19-10-9-16(14-19)6-5-13-24;;;/h2-4,7-9,11-12,14,24H,5-6,10,13H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyMQBQHYRRUKBHFK-UHFFFAOYSA-L
MW475.55 g/mol
LogP-2.72
Rot. Bonds4

About 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride

3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride (PubChem CID 87997673) has the molecular formula C23H21Cl2OZr and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride.

Molecular Properties

Compound Name3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride
PubChem CID87997673
Molecular FormulaC23H21Cl2OZr
Molecular Weight475.55 g/mol
Exact Mass473.00
IUPAC Name3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride
SMILESCC=c1ccc2c(c1C1=CC(CCCO)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C23H21O.2ClH.Zr/c1-2-17-11-12-21-20-8-4-3-7-18(20)15-22(21)23(17)19-10-9-16(14-19)6-5-13-24;;;/h2-4,7-9,11-12,14,24H,5-6,10,13H2,1H3;2*1H;/q-1;;;+3/p-2
InChIKeyMQBQHYRRUKBHFK-UHFFFAOYSA-L
XLogP-2.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 5-2.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
The IUPAC name of 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride (CID 87997673) is 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride.
What is the SMILES notation for 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
The canonical SMILES for 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride is CC=c1ccc2c(c1C1=CC(CCCO)=CC1)[C-]=c1ccccc1=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
The InChIKey is MQBQHYRRUKBHFK-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21O.2ClH.Zr/c1-2-17-11-12-21-20-8-4-3-7-18(20)15-22(21)23(17)19-10-9-16(14-19)6-5-13-24;;;/h2-4,7-9,11-12,14,24H,5-6,10,13H2,1H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride?
3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride has a molecular weight of 475.55 g/mol, XLogP of -2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylidene-9H-fluoren-9-id-1-yl)cyclopenta-1,4-dien-1-yl]propan-1-ol;zirconium(3+);dichloride is sourced from PubChem (CID 87997673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).