2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)

C106H125Cl8F19Zr4 — CID 162275564

IUPAC2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)
SMILESC1=CC2CCCC2C=C1.C1CCCC1.C1CCCC1.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Fc1c(F)c(F)c(C2CCC3C=CC=CC32)c(F)c1F.Fc1cccc(F)c1CC1CCC2C=CC=CC21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/3C16H14F4.C16H16F2.C15H11F5.C9H12.2C5H10.8CH3.8ClH.4Zr/c3*1-8-13(17)12(15(19)16(20)14(8)18)11-7-6-9-4-2-3-5-10(9)11;17-15-6-3-7-16(18)14(15)10-12-9-8-11-4-1-2-5-13(11)12;16-11-10(12(17)14(19)15(20)13(11)18)9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;/h3*2-5,9-11H,6-7H2,1H3;1-7,11-13H,8-10H2;1-4,7-9H,5-6H2;1-2,4-5,8-9H,3,6-7H2;2*1-5H2;8*1H3;8*1H;;;;/q;;;;;;;;8*-1;;;;;;;;;4*+4/p-8
InChIKeyJNYCOKRZWUQFTL-UHFFFAOYSA-F
MW2408.65 g/mol
LogP38.79
Rot. Bonds6

About 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)

2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene) (PubChem CID 162275564) has the molecular formula C106H125Cl8F19Zr4 and a molecular weight of 2408.65 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene).

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)
PubChem CID162275564
Molecular FormulaC106H125Cl8F19Zr4
Molecular Weight2408.65 g/mol
Exact Mass2398.32
IUPAC Name2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)
SMILESC1=CC2CCCC2C=C1.C1CCCC1.C1CCCC1.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Fc1c(F)c(F)c(C2CCC3C=CC=CC32)c(F)c1F.Fc1cccc(F)c1CC1CCC2C=CC=CC21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/3C16H14F4.C16H16F2.C15H11F5.C9H12.2C5H10.8CH3.8ClH.4Zr/c3*1-8-13(17)12(15(19)16(20)14(8)18)11-7-6-9-4-2-3-5-10(9)11;17-15-6-3-7-16(18)14(15)10-12-9-8-11-4-1-2-5-13(11)12;16-11-10(12(17)14(19)15(20)13(11)18)9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;/h3*2-5,9-11H,6-7H2,1H3;1-7,11-13H,8-10H2;1-4,7-9H,5-6H2;1-2,4-5,8-9H,3,6-7H2;2*1-5H2;8*1H3;8*1H;;;;/q;;;;;;;;8*-1;;;;;;;;;4*+4/p-8
InChIKeyJNYCOKRZWUQFTL-UHFFFAOYSA-F
XLogP38.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002408.65
LogP ≤ 538.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)?
The IUPAC name of 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene) (CID 162275564) is 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene).
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene) is C1=CC2CCCC2C=C1.C1CCCC1.C1CCCC1.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cc1c(F)c(F)c(F)c(C2CCC3C=CC=CC32)c1F.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Cl[Zr+2]Cl.Fc1c(F)c(F)c(C2CCC3C=CC=CC32)c(F)c1F.Fc1cccc(F)c1CC1CCC2C=CC=CC21.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)?
The InChIKey is JNYCOKRZWUQFTL-UHFFFAOYSA-F. The full InChI is InChI=1S/3C16H14F4.C16H16F2.C15H11F5.C9H12.2C5H10.8CH3.8ClH.4Zr/c3*1-8-13(17)12(15(19)16(20)14(8)18)11-7-6-9-4-2-3-5-10(9)11;17-15-6-3-7-16(18)14(15)10-12-9-8-11-4-1-2-5-13(11)12;16-11-10(12(17)14(19)15(20)13(11)18)9-6-5-7-3-1-2-4-8(7)9;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;/h3*2-5,9-11H,6-7H2,1H3;1-7,11-13H,8-10H2;1-4,7-9H,5-6H2;1-2,4-5,8-9H,3,6-7H2;2*1-5H2;8*1H3;8*1H;;;;/q;;;;;;;;8*-1;;;;;;;;;4*+4/p-8.
What are the key properties of 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene)?
2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene) has a molecular weight of 2408.65 g/mol, XLogP of 38.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1H-indene;carbanide;bis(cyclopentane);tetrakis(dichlorozirconium(2+));1-[(2,6-difluorophenyl)methyl]-2,3,3a,7a-tetrahydro-1H-indene;1-(2,3,4,5,6-pentafluorophenyl)-2,3,3a,7a-tetrahydro-1H-indene;tris(1-(2,3,4,6-tetrafluoro-5-methylphenyl)-2,3,3a,7a-tetrahydro-1H-indene) is sourced from PubChem (CID 162275564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).