butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene

C54H88Cl4Zr2 — CID 162276918

IUPACbutylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene
SMILESC=CCC1CCC2C=CC=CC21.C=CCCC(C)(C1CCCC1)C1C2C=C(C)C=CC2C2C=CC(C(C)(C)C)=CC21.CCCCC1CCCC1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C29H42.C12H16.C9H18.4CH3.4ClH.2Zr/c1-7-8-17-29(6,21-11-9-10-12-21)27-25-18-20(2)13-15-23(25)24-16-14-22(19-26(24)27)28(3,4)5;1-2-5-10-8-9-11-6-3-4-7-12(10)11;1-2-3-6-9-7-4-5-8-9;;;;;;;;;;/h7,13-16,18-19,21,23-27H,1,8-12,17H2,2-6H3;2-4,6-7,10-12H,1,5,8-9H2;9H,2-8H2,1H3;4*1H3;4*1H;;/q;;;4*-1;;;;;2*+4/p-4
InChIKeyFORUUQRBYLZOMM-UHFFFAOYSA-J
MW1061.56 g/mol
LogP19.55
Rot. Bonds10

About butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene

butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene (PubChem CID 162276918) has the molecular formula C54H88Cl4Zr2 and a molecular weight of 1061.56 g/mol. Its IUPAC name is butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Namebutylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene
PubChem CID162276918
Molecular FormulaC54H88Cl4Zr2
Molecular Weight1061.56 g/mol
Exact Mass1056.37
IUPAC Namebutylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene
SMILESC=CCC1CCC2C=CC=CC21.C=CCCC(C)(C1CCCC1)C1C2C=C(C)C=CC2C2C=CC(C(C)(C)C)=CC21.CCCCC1CCCC1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C29H42.C12H16.C9H18.4CH3.4ClH.2Zr/c1-7-8-17-29(6,21-11-9-10-12-21)27-25-18-20(2)13-15-23(25)24-16-14-22(19-26(24)27)28(3,4)5;1-2-5-10-8-9-11-6-3-4-7-12(10)11;1-2-3-6-9-7-4-5-8-9;;;;;;;;;;/h7,13-16,18-19,21,23-27H,1,8-12,17H2,2-6H3;2-4,6-7,10-12H,1,5,8-9H2;9H,2-8H2,1H3;4*1H3;4*1H;;/q;;;4*-1;;;;;2*+4/p-4
InChIKeyFORUUQRBYLZOMM-UHFFFAOYSA-J
XLogP19.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.56
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene?
The IUPAC name of butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene (CID 162276918) is butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene.
What is the SMILES notation for butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene?
The canonical SMILES for butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene is C=CCC1CCC2C=CC=CC21.C=CCCC(C)(C1CCCC1)C1C2C=C(C)C=CC2C2C=CC(C(C)(C)C)=CC21.CCCCC1CCCC1.Cl[Zr+2]Cl.Cl[Zr+2]Cl.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene?
The InChIKey is FORUUQRBYLZOMM-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H42.C12H16.C9H18.4CH3.4ClH.2Zr/c1-7-8-17-29(6,21-11-9-10-12-21)27-25-18-20(2)13-15-23(25)24-16-14-22(19-26(24)27)28(3,4)5;1-2-5-10-8-9-11-6-3-4-7-12(10)11;1-2-3-6-9-7-4-5-8-9;;;;;;;;;;/h7,13-16,18-19,21,23-27H,1,8-12,17H2,2-6H3;2-4,6-7,10-12H,1,5,8-9H2;9H,2-8H2,1H3;4*1H3;4*1H;;/q;;;4*-1;;;;;2*+4/p-4.
What are the key properties of butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene?
butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene has a molecular weight of 1061.56 g/mol, XLogP of 19.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butylcyclopentane;2-tert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;carbanide;bis(dichlorozirconium(2+));1-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene is sourced from PubChem (CID 162276918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).