7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)

C29H50Cl2Zr — CID 162277154

IUPAC7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)
SMILESC=CCCC12C=CC=CC1C(C(CCCC)(CCCC)C1CCCC1)CC2.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C27H44.2CH3.2ClH.Zr/c1-4-7-18-26-19-13-12-16-24(26)25(17-22-26)27(20-8-5-2,21-9-6-3)23-14-10-11-15-23;;;;;/h4,12-13,16,19,23-25H,1,5-11,14-15,17-18,20-22H2,2-3H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeySRSNWBJOCJCFHA-UHFFFAOYSA-L
MW560.85 g/mol
LogP10.93
Rot. Bonds11

About 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)

7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+) (PubChem CID 162277154) has the molecular formula C29H50Cl2Zr and a molecular weight of 560.85 g/mol. Its IUPAC name is 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+).

Molecular Properties

Compound Name7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)
PubChem CID162277154
Molecular FormulaC29H50Cl2Zr
Molecular Weight560.85 g/mol
Exact Mass558.23
IUPAC Name7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)
SMILESC=CCCC12C=CC=CC1C(C(CCCC)(CCCC)C1CCCC1)CC2.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C27H44.2CH3.2ClH.Zr/c1-4-7-18-26-19-13-12-16-24(26)25(17-22-26)27(20-8-5-2,21-9-6-3)23-14-10-11-15-23;;;;;/h4,12-13,16,19,23-25H,1,5-11,14-15,17-18,20-22H2,2-3H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeySRSNWBJOCJCFHA-UHFFFAOYSA-L
XLogP10.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 510.93
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'}

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Related Compounds

9-[1-(3-but-3-enylcyclopentyl)cyclohexyl]-2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluorene;1-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-2,3,3a,7a-tetrahydro-1H-indene;carbanide;N-[cyclopentyl-(3-pent-4-enyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;tetrakis(dichlorozirconium(2+))
CID 162276874
6-cyclohexylundecan-6-ylcyclohexane
CID 140522686
carbanide;octakis(dichlorozirconium(2+));bis(1-prop-2-enyl-3-[4-(3-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)heptan-4-yl]-2,3,3a,7a-tetrahydro-1H-indene);bis(1-prop-2-enyl-3-[5-(3-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)nonan-5-yl]-2,3,3a,7a-tetrahydro-1H-indene);bis(1-prop-2-enyl-3-[3-(3-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentan-3-yl]-2,3,3a,7a-tetrahydro-1H-indene);bis(1-prop-2-enyl-3-[2-(3-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propan-2-yl]-2,3,3a,7a-tetrahydro-1H-indene)
CID 162277374
carbanide;2,7-ditert-butyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene;dichlorozirconium(2+)
CID 162276882
5-(5-prop-1-en-2-yldec-9-en-5-yl)cyclohexa-1,3-diene
CID 145345723
carbanide;1-(2-cyclopentylpropan-2-yl)-3-propyl-2,3,3a,7a-tetrahydro-1H-indene;dichlorozirconium(2+)
CID 162291629
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
(2S,4aR,8aR)-8a-but-3-enyl-1-chloro-2-hexyl-3,4a,5,6,7,8-hexahydro-2H-quinolin-4-one
CID 10758459
1-(3-cyclopentylpentan-3-yl)-3-prop-2-enyl-2,3,3a,7a-tetrahydro-1H-indene
CID 59622509
carbanide;dichlorozirconium(2+);bis(heptylcyclopentane)
CID 162290746
2,7-dibutyl-9-(2-cyclopentylhex-5-en-2-yl)-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 144816897
6,15-dicyclohexylpentadecan-6-ylcyclohexane
CID 143323723

Frequently Asked Questions

What is the IUPAC name of 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)?
The IUPAC name of 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+) (CID 162277154) is 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+).
What is the SMILES notation for 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)?
The canonical SMILES for 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+) is C=CCCC12C=CC=CC1C(C(CCCC)(CCCC)C1CCCC1)CC2.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)?
The InChIKey is SRSNWBJOCJCFHA-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H44.2CH3.2ClH.Zr/c1-4-7-18-26-19-13-12-16-24(26)25(17-22-26)27(20-8-5-2,21-9-6-3)23-14-10-11-15-23;;;;;/h4,12-13,16,19,23-25H,1,5-11,14-15,17-18,20-22H2,2-3H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+)?
7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+) has a molecular weight of 560.85 g/mol, XLogP of 10.93, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-but-3-enyl-3-(5-cyclopentylnonan-5-yl)-1,2,3,3a-tetrahydroindene;carbanide;dichlorozirconium(2+) is sourced from PubChem (CID 162277154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).