carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan

C29H50Cl2OSiZr — CID 162287108

IUPACcarbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan
SMILESCc1ccc(C2CCCC3C2C(C)CC3[Si]2(C3C(C)C(C)C(C)C3C)CCC2)o1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C27H44OSi.2CH3.2ClH.Zr/c1-16-15-25(23-10-7-9-22(26(16)23)24-12-11-17(2)28-24)29(13-8-14-29)27-20(5)18(3)19(4)21(27)6;;;;;/h11-12,16,18-23,25-27H,7-10,13-15H2,1-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyOGNSDDKUWTVLGG-UHFFFAOYSA-L
MW604.93 g/mol
LogP10.56
Rot. Bonds3

About carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan

carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan (PubChem CID 162287108) has the molecular formula C29H50Cl2OSiZr and a molecular weight of 604.93 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan
PubChem CID162287108
Molecular FormulaC29H50Cl2OSiZr
Molecular Weight604.93 g/mol
Exact Mass602.21
IUPAC Namecarbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan
SMILESCc1ccc(C2CCCC3C2C(C)CC3[Si]2(C3C(C)C(C)C(C)C3C)CCC2)o1.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C27H44OSi.2CH3.2ClH.Zr/c1-16-15-25(23-10-7-9-22(26(16)23)24-12-11-17(2)28-24)29(13-8-14-29)27-20(5)18(3)19(4)21(27)6;;;;;/h11-12,16,18-23,25-27H,7-10,13-15H2,1-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyOGNSDDKUWTVLGG-UHFFFAOYSA-L
XLogP10.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.93
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan?
The IUPAC name of carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan (CID 162287108) is carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan.
What is the SMILES notation for carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan?
The canonical SMILES for carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan is Cc1ccc(C2CCCC3C2C(C)CC3[Si]2(C3C(C)C(C)C(C)C3C)CCC2)o1.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan?
The InChIKey is OGNSDDKUWTVLGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H44OSi.2CH3.2ClH.Zr/c1-16-15-25(23-10-7-9-22(26(16)23)24-12-11-17(2)28-24)29(13-8-14-29)27-20(5)18(3)19(4)21(27)6;;;;;/h11-12,16,18-23,25-27H,7-10,13-15H2,1-6H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan?
carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan has a molecular weight of 604.93 g/mol, XLogP of 10.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);2-methyl-5-[3-methyl-1-[1-(2,3,4,5-tetramethylcyclopentyl)siletan-1-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl]furan is sourced from PubChem (CID 162287108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).