3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium

C40H39Zr- — CID 174349240

IUPAC3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium
SMILESCc1c(C2=CC=CC2)c(-c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)[c-]c2c1-c1ccccc1C2.[Zr]
InChIInChI=1S/C40H39.Zr/c1-24-36(25-12-8-9-13-25)34(23-28-20-26-14-10-11-15-31(26)37(24)28)38-33-22-27-21-29(39(2,3)4)16-17-30(27)32(33)18-19-35(38)40(5,6)7;/h8-12,14-19,21H,13,20,22H2,1-7H3;/q-1;
InChIKeyCEVZGMBTEGOYRC-UHFFFAOYSA-N
MW610.98 g/mol
LogP10.54
Rot. Bonds2

About 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium

3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium (PubChem CID 174349240) has the molecular formula C40H39Zr- and a molecular weight of 610.98 g/mol. Its IUPAC name is 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium.

Molecular Properties

Compound Name3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium
PubChem CID174349240
Molecular FormulaC40H39Zr-
Molecular Weight610.98 g/mol
Exact Mass609.21
IUPAC Name3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium
SMILESCc1c(C2=CC=CC2)c(-c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)[c-]c2c1-c1ccccc1C2.[Zr]
InChIInChI=1S/C40H39.Zr/c1-24-36(25-12-8-9-13-25)34(23-28-20-26-14-10-11-15-31(26)37(24)28)38-33-22-27-21-29(39(2,3)4)16-17-30(27)32(33)18-19-35(38)40(5,6)7;/h8-12,14-19,21H,13,20,22H2,1-7H3;/q-1;
InChIKeyCEVZGMBTEGOYRC-UHFFFAOYSA-N
XLogP10.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.98
LogP ≤ 510.54
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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Related Compounds

(2,7-ditert-butyl-1-cyclopenta-1,3-dien-1-yl-9H-fluoren-3-yl)-trimethylsilane
CID 87110240
2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
[2-(4,7-ditert-butyl-9H-fluoren-1-yl)phenyl]methyl-dimethylphosphane
CID 155666034
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
CID 173043554
cyclohexylidenezirconium;bis(2-cyclopenta-1,3-dien-1-yl-3-methyl-1,9-dihydrofluoren-1-ide);dichloride
CID 18785412
bis(2,7-ditert-butyl-4-methyl-1,9-dihydrofluoren-1-ide);bis(2-methyl-1,9-dihydrofluoren-1-ide);bis(zirconium(4+));tetrachloride
CID 161372658
1,2-dimethyl-9H-fluorene;2,3-dimethyl-9H-fluorene;3,4-dimethyl-9H-fluorene
CID 159443497
bis(1,2-dimethyl-9H-fluorene);bis(2,3-dimethyl-9H-fluorene);3,4-dimethyl-9H-fluorene
CID 163707739
bis(7,12-dihydroindeno[1,2-a]fluorene);bis(11,12-dihydroindeno[2,1-a]fluorene);bis(10,12-dihydroindeno[2,1-b]fluorene);ethane
CID 160769436
CID 23078665
CID 23078665
10-methyl-7,12-dihydroindeno[1,2-a]fluorene
CID 161385302
carbanide;2-cyclopenta-1,3-dien-1-yl-1,9-dihydrofluoren-1-ide;silylidenezirconium;dihydrochloride
CID 173014129

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium?
The IUPAC name of 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium (CID 174349240) is 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium.
What is the SMILES notation for 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium?
The canonical SMILES for 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium is Cc1c(C2=CC=CC2)c(-c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C)ccc2-3)[c-]c2c1-c1ccccc1C2.[Zr].
What is the InChIKey of 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium?
The InChIKey is CEVZGMBTEGOYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39.Zr/c1-24-36(25-12-8-9-13-25)34(23-28-20-26-14-10-11-15-31(26)37(24)28)38-33-22-27-21-29(39(2,3)4)16-17-30(27)32(33)18-19-35(38)40(5,6)7;/h8-12,14-19,21H,13,20,22H2,1-7H3;/q-1;.
What are the key properties of 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium?
3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium has a molecular weight of 610.98 g/mol, XLogP of 10.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium is sourced from PubChem (CID 174349240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).