2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride

C47H45Cl2Hf-3 — CID 157239866

IUPAC2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride
SMILESCc1cccc(C2=CC=CC2c2c(C(C)(C)C)ccc3c2[cH-]c2cc(C(C)(C)C=C(c4ccccc4)c4ccccc4)ccc23)c1C.[Cl-].[Cl-].[Hf]
InChIInChI=1S/C47H45.2ClH.Hf/c1-31-16-14-21-37(32(31)2)39-22-15-23-41(39)45-42-29-35-28-36(24-25-38(35)40(42)26-27-44(45)46(3,4)5)47(6,7)30-43(33-17-10-8-11-18-33)34-19-12-9-13-20-34;;;/h8-30,41H,1-7H3;2*1H;/q-1;;;/p-2
InChIKeyNLLRRHVOLTZPRT-UHFFFAOYSA-L
MW859.27 g/mol
LogP6.78
Rot. Bonds6

About 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride

2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride (PubChem CID 157239866) has the molecular formula C47H45Cl2Hf-3 and a molecular weight of 859.27 g/mol. Its IUPAC name is 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride.

Molecular Properties

Compound Name2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride
PubChem CID157239866
Molecular FormulaC47H45Cl2Hf-3
Molecular Weight859.27 g/mol
Exact Mass859.24
IUPAC Name2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride
SMILESCc1cccc(C2=CC=CC2c2c(C(C)(C)C)ccc3c2[cH-]c2cc(C(C)(C)C=C(c4ccccc4)c4ccccc4)ccc23)c1C.[Cl-].[Cl-].[Hf]
InChIInChI=1S/C47H45.2ClH.Hf/c1-31-16-14-21-37(32(31)2)39-22-15-23-41(39)45-42-29-35-28-36(24-25-38(35)40(42)26-27-44(45)46(3,4)5)47(6,7)30-43(33-17-10-8-11-18-33)34-19-12-9-13-20-34;;;/h8-30,41H,1-7H3;2*1H;/q-1;;;/p-2
InChIKeyNLLRRHVOLTZPRT-UHFFFAOYSA-L
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.27
LogP ≤ 56.78
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 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride?
The IUPAC name of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride (CID 157239866) is 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride.
What is the SMILES notation for 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride?
The canonical SMILES for 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride is Cc1cccc(C2=CC=CC2c2c(C(C)(C)C)ccc3c2[cH-]c2cc(C(C)(C)C=C(c4ccccc4)c4ccccc4)ccc23)c1C.[Cl-].[Cl-].[Hf].
What is the InChIKey of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride?
The InChIKey is NLLRRHVOLTZPRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H45.2ClH.Hf/c1-31-16-14-21-37(32(31)2)39-22-15-23-41(39)45-42-29-35-28-36(24-25-38(35)40(42)26-27-44(45)46(3,4)5)47(6,7)30-43(33-17-10-8-11-18-33)34-19-12-9-13-20-34;;;/h8-30,41H,1-7H3;2*1H;/q-1;;;/p-2.
What are the key properties of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride?
2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride has a molecular weight of 859.27 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride is sourced from PubChem (CID 157239866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).