carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene

C53H71BHf — CID 162268303

IUPACcarbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
SMILESC(/C=C/c1ccccc1)=C\c1ccccc1.CB(C1CCC2C(c3ccccc3)CCCC12)C1C(C)CC2C(c3ccccc3)CCCC21.[CH2-]C.[CH3-].[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C32H43B.C16H14.C2H5.3CH3.Hf/c1-22-21-30-26(24-13-7-4-8-14-24)16-10-18-29(30)32(22)33(2)31-20-19-27-25(15-9-17-28(27)31)23-11-5-3-6-12-23;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-2;;;;/h3-8,11-14,22,25-32H,9-10,15-21H2,1-2H3;1-14H;1H2,2H3;3*1H3;/q;;4*-1;+4/b;13-7+,14-8+;;;;;
InChIKeyHWBFRCZGIIWKCY-SSJURZGCSA-N
MW897.45 g/mol
LogP15.69
Rot. Bonds7

About carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene

carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene (PubChem CID 162268303) has the molecular formula C53H71BHf and a molecular weight of 897.45 g/mol. Its IUPAC name is carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Namecarbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
PubChem CID162268303
Molecular FormulaC53H71BHf
Molecular Weight897.45 g/mol
Exact Mass898.51
IUPAC Namecarbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene
SMILESC(/C=C/c1ccccc1)=C\c1ccccc1.CB(C1CCC2C(c3ccccc3)CCCC12)C1C(C)CC2C(c3ccccc3)CCCC21.[CH2-]C.[CH3-].[CH3-].[CH3-].[Hf+4]
InChIInChI=1S/C32H43B.C16H14.C2H5.3CH3.Hf/c1-22-21-30-26(24-13-7-4-8-14-24)16-10-18-29(30)32(22)33(2)31-20-19-27-25(15-9-17-28(27)31)23-11-5-3-6-12-23;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-2;;;;/h3-8,11-14,22,25-32H,9-10,15-21H2,1-2H3;1-14H;1H2,2H3;3*1H3;/q;;4*-1;+4/b;13-7+,14-8+;;;;;
InChIKeyHWBFRCZGIIWKCY-SSJURZGCSA-N
XLogP15.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.45
LogP ≤ 515.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene?
The IUPAC name of carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene (CID 162268303) is carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene.
What is the SMILES notation for carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene?
The canonical SMILES for carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene is C(/C=C/c1ccccc1)=C\c1ccccc1.CB(C1CCC2C(c3ccccc3)CCCC12)C1C(C)CC2C(c3ccccc3)CCCC21.[CH2-]C.[CH3-].[CH3-].[CH3-].[Hf+4].
What is the InChIKey of carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene?
The InChIKey is HWBFRCZGIIWKCY-SSJURZGCSA-N. The full InChI is InChI=1S/C32H43B.C16H14.C2H5.3CH3.Hf/c1-22-21-30-26(24-13-7-4-8-14-24)16-10-18-29(30)32(22)33(2)31-20-19-27-25(15-9-17-28(27)31)23-11-5-3-6-12-23;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;1-2;;;;/h3-8,11-14,22,25-32H,9-10,15-21H2,1-2H3;1-14H;1H2,2H3;3*1H3;/q;;4*-1;+4/b;13-7+,14-8+;;;;;.
What are the key properties of carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene?
carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene has a molecular weight of 897.45 g/mol, XLogP of 15.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;hafnium(4+);methyl-(2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)-(4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)borane;[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 162268303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).