carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene

C37H42Cl2Zr — CID 162298445

IUPACcarbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene
SMILESCC1=Cc2c(-c3ccccc3)cccc2C1CCCC1C(C)CC2C(c3ccccc3)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C35H36.2CH3.2ClH.Zr/c1-24-22-34-30(26-12-5-3-6-13-26)18-10-20-32(34)28(24)16-9-17-29-25(2)23-35-31(19-11-21-33(29)35)27-14-7-4-8-15-27;;;;;/h3-8,10-15,18-22,25,28-29,33,35H,9,16-17,23H2,1-2H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyJOIPHWDHKMRXLO-UHFFFAOYSA-L
MW648.87 g/mol
LogP11.84
Rot. Bonds6

About carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene

carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene (PubChem CID 162298445) has the molecular formula C37H42Cl2Zr and a molecular weight of 648.87 g/mol. Its IUPAC name is carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene.

Molecular Properties

Compound Namecarbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene
PubChem CID162298445
Molecular FormulaC37H42Cl2Zr
Molecular Weight648.87 g/mol
Exact Mass646.17
IUPAC Namecarbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene
SMILESCC1=Cc2c(-c3ccccc3)cccc2C1CCCC1C(C)CC2C(c3ccccc3)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-]
InChIInChI=1S/C35H36.2CH3.2ClH.Zr/c1-24-22-34-30(26-12-5-3-6-13-26)18-10-20-32(34)28(24)16-9-17-29-25(2)23-35-31(19-11-21-33(29)35)27-14-7-4-8-15-27;;;;;/h3-8,10-15,18-22,25,28-29,33,35H,9,16-17,23H2,1-2H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2
InChIKeyJOIPHWDHKMRXLO-UHFFFAOYSA-L
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.87
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene with MolForge

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Related Compounds

2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene
CID 162298446
1-[(1R,2S)-2-methylcyclobutyl]-2-phenylbenzene
CID 162408890
CID 173305494
CID 173305494
carbanide;tris(dichlorozirconium(2+));1-[2-methyl-1-[(2-methyl-4-naphthalen-1-yl-1H-inden-1-yl)methyl]-1H-inden-4-yl]-2,3-dihydroindole;1-[2-methyl-1-[(2-methyl-4-naphthalen-1-yl-1H-inden-1-yl)methyl]-1H-inden-4-yl]-3,4-dihydro-2H-quinoline;1-[2-methyl-1-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]-1H-inden-4-yl]-3,4-dihydro-2H-quinoline
CID 158660262
4-(1,2-dimethyl-1H-inden-4-yl)-N,N-dimethylaniline;N,N-dimethyl-4-(2-methyl-1-propyl-1H-inden-4-yl)aniline
CID 143486578
1-(2-methylbutyl)-1-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)silinane
CID 162289121
dimethyl-bis[(1R)-2-methyl-4-phenyl-1H-inden-1-yl]silane
CID 101111754
[4-(3,5-ditert-butyl-4-methylphenyl)-2-methyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-[2-hexyl-4-(2-phenylphenyl)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]-dimethylsilane
CID 162270332
1-[(2-methyl-1H-inden-1-yl)methyl]-4-phenyl-1H-indene
CID 18477321
CID 69304218
CID 69304218
[methyl-[(2-methyl-4-phenyl-1H-inden-1-yl)methyl]silylidene]zirconium;bis(2-methyl-4-phenyl-1H-inden-1-ide);chloride
CID 172861665
carbanide;dichlorozirconium(2+);(1,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-2-yl)-(4,7-dimethyl-2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-dimethylsilane
CID 162286836

Frequently Asked Questions

What is the IUPAC name of carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene?
The IUPAC name of carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene (CID 162298445) is carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene.
What is the SMILES notation for carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene?
The canonical SMILES for carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene is CC1=Cc2c(-c3ccccc3)cccc2C1CCCC1C(C)CC2C(c3ccccc3)=CC=CC21.Cl[Zr+2]Cl.[CH3-].[CH3-].
What is the InChIKey of carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene?
The InChIKey is JOIPHWDHKMRXLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H36.2CH3.2ClH.Zr/c1-24-22-34-30(26-12-5-3-6-13-26)18-10-20-32(34)28(24)16-9-17-29-25(2)23-35-31(19-11-21-33(29)35)27-14-7-4-8-15-27;;;;;/h3-8,10-15,18-22,25,28-29,33,35H,9,16-17,23H2,1-2H3;2*1H3;2*1H;/q;2*-1;;;+4/p-2.
What are the key properties of carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene?
carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene has a molecular weight of 648.87 g/mol, XLogP of 11.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;dichlorozirconium(2+);2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene is sourced from PubChem (CID 162298445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).