carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)

C53H62Cl2Zr — CID 162279278

IUPACcarbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
SMILESCC(C)(C)C1=CC2C3C=C(C(C)(C)C)C(c4ccccc4)=CC3C(C(c3ccccc3)(c3ccccc3)C3CCCC3)C2C=C1c1ccccc1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C51H56.2CH3.2ClH.Zr/c1-49(2,3)46-33-42-43-34-47(50(4,5)6)41(36-23-13-8-14-24-36)32-45(43)48(44(42)31-40(46)35-21-11-7-12-22-35)51(39-29-19-20-30-39,37-25-15-9-16-26-37)38-27-17-10-18-28-38;;;;;/h7-18,21-28,31-34,39,42-45,48H,19-20,29-30H2,1-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyOINGIUYUAPDBCH-UHFFFAOYSA-L
MW861.21 g/mol
LogP15.67
Rot. Bonds6

About carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)

carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) (PubChem CID 162279278) has the molecular formula C53H62Cl2Zr and a molecular weight of 861.21 g/mol. Its IUPAC name is carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+).

Molecular Properties

Compound Namecarbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
PubChem CID162279278
Molecular FormulaC53H62Cl2Zr
Molecular Weight861.21 g/mol
Exact Mass858.33
IUPAC Namecarbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
SMILESCC(C)(C)C1=CC2C3C=C(C(C)(C)C)C(c4ccccc4)=CC3C(C(c3ccccc3)(c3ccccc3)C3CCCC3)C2C=C1c1ccccc1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C51H56.2CH3.2ClH.Zr/c1-49(2,3)46-33-42-43-34-47(50(4,5)6)41(36-23-13-8-14-24-36)32-45(43)48(44(42)31-40(46)35-21-11-7-12-22-35)51(39-29-19-20-30-39,37-25-15-9-16-26-37)38-27-17-10-18-28-38;;;;;/h7-18,21-28,31-34,39,42-45,48H,19-20,29-30H2,1-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyOINGIUYUAPDBCH-UHFFFAOYSA-L
XLogP15.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.21
LogP ≤ 515.67
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

9-[cyclopentyl(diphenyl)methyl]-2,3,6,7-tetramethyl-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140850336
carbanide;12-[cyclopentyl-bis(4-methylphenyl)methyl]-5,5,8,8,16,16,19,19-octamethylpentacyclo[11.8.0.02,11.04,9.015,20]henicosa-3,9,14,20-tetraene;2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;bis(dichlorozirconium(2+))
CID 162279296
carbanide;3,6-ditert-butyl-9-[(4-tert-butylphenyl)-cyclopenta-1,4-dien-1-ylmethyl]-2,7-diphenyl-9H-fluorene;3,6-ditert-butyl-9-[(4-tert-butylphenyl)-cyclopentylmethyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
CID 162279016
carbanide;2,7-ditert-butyl-9-[(3-pent-4-enylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+);methane
CID 162270926
(1R)-1-cyclopentyl-1-phenylethanol;sulfane
CID 158992083
9-[1-(2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-9-yl)-1-phenylethyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluorene
CID 123653723
(1-chloro-2-cyclopentylbutan-2-yl)benzene
CID 82945804
9-[(3-but-3-enylcyclopentyl)-diphenylmethyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;chlorotitanium(3+)
CID 162277215
1-[cyclohexyl-(4-methylphenyl)-phenylmethyl]-4-phenylbenzene
CID 143707750
[3-[4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl(diphenyl)methyl]cyclopentyl]-but-3-enyl-dimethylsilane;2-tert-butyl-9-(2-cyclopentylhept-6-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;9-(2-cyclopentylhept-6-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;hexakis(dichlorozirconium(2+));9-[[3-(2-methylhex-5-en-2-yl)cyclopentyl]-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 162276833
(4aS,9S,9aR)-2,7-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 91200987
2,7-ditert-butyl-9-[(3-butylcyclopentyl)-diphenylmethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 140694745

Frequently Asked Questions

What is the IUPAC name of carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
The IUPAC name of carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) (CID 162279278) is carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+).
What is the SMILES notation for carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
The canonical SMILES for carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) is CC(C)(C)C1=CC2C3C=C(C(C)(C)C)C(c4ccccc4)=CC3C(C(c3ccccc3)(c3ccccc3)C3CCCC3)C2C=C1c1ccccc1.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
The InChIKey is OINGIUYUAPDBCH-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H56.2CH3.2ClH.Zr/c1-49(2,3)46-33-42-43-34-47(50(4,5)6)41(36-23-13-8-14-24-36)32-45(43)48(44(42)31-40(46)35-21-11-7-12-22-35)51(39-29-19-20-30-39,37-25-15-9-16-26-37)38-27-17-10-18-28-38;;;;;/h7-18,21-28,31-34,39,42-45,48H,19-20,29-30H2,1-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)?
carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) has a molecular weight of 861.21 g/mol, XLogP of 15.67, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3,6-ditert-butyl-9-[cyclopentyl(diphenyl)methyl]-2,7-diphenyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+) is sourced from PubChem (CID 162279278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).