N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)

C62H90BNZr — CID 162274105

IUPACN-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)
SMILESC(=Cc1ccccc1)/C=C/c1ccccc1.CC(C)C1CC2C(c3ccccc3)CCCC2C1B(C1C(C(C)C)CC2C(c3ccccc3)CCCC21)N(C(C)C)C(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C42H64BN.C16H14.4CH3.Zr/c1-27(2)37-25-39-33(31-17-11-9-12-18-31)21-15-23-35(39)41(37)43(44(29(5)6)30(7)8)42-36-24-16-22-34(32-19-13-10-14-20-32)40(36)26-38(42)28(3)4;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;;;;;/h9-14,17-20,27-30,33-42H,15-16,21-26H2,1-8H3;1-14H;4*1H3;/q;;4*-1;+4/b;13-7+,14-8?;;;;;
InChIKeyLCVJYENFZDEHIS-ZNSJKVANSA-N
MW951.45 g/mol
LogP17.80
Rot. Bonds12

About N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)

N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+) (PubChem CID 162274105) has the molecular formula C62H90BNZr and a molecular weight of 951.45 g/mol. Its IUPAC name is N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+).

Molecular Properties

Compound NameN-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)
PubChem CID162274105
Molecular FormulaC62H90BNZr
Molecular Weight951.45 g/mol
Exact Mass949.62
IUPAC NameN-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)
SMILESC(=Cc1ccccc1)/C=C/c1ccccc1.CC(C)C1CC2C(c3ccccc3)CCCC2C1B(C1C(C(C)C)CC2C(c3ccccc3)CCCC21)N(C(C)C)C(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/C42H64BN.C16H14.4CH3.Zr/c1-27(2)37-25-39-33(31-17-11-9-12-18-31)21-15-23-35(39)41(37)43(44(29(5)6)30(7)8)42-36-24-16-22-34(32-19-13-10-14-20-32)40(36)26-38(42)28(3)4;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;;;;;/h9-14,17-20,27-30,33-42H,15-16,21-26H2,1-8H3;1-14H;4*1H3;/q;;4*-1;+4/b;13-7+,14-8?;;;;;
InChIKeyLCVJYENFZDEHIS-ZNSJKVANSA-N
XLogP17.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.45
LogP ≤ 517.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)?
The IUPAC name of N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+) (CID 162274105) is N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+).
What is the SMILES notation for N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)?
The canonical SMILES for N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+) is C(=Cc1ccccc1)/C=C/c1ccccc1.CC(C)C1CC2C(c3ccccc3)CCCC2C1B(C1C(C(C)C)CC2C(c3ccccc3)CCCC21)N(C(C)C)C(C)C.[CH3-].[CH3-].[CH3-].[CH3-].[Zr+4].
What is the InChIKey of N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)?
The InChIKey is LCVJYENFZDEHIS-ZNSJKVANSA-N. The full InChI is InChI=1S/C42H64BN.C16H14.4CH3.Zr/c1-27(2)37-25-39-33(31-17-11-9-12-18-31)21-15-23-35(39)41(37)43(44(29(5)6)30(7)8)42-36-24-16-22-34(32-19-13-10-14-20-32)40(36)26-38(42)28(3)4;1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;;;;;/h9-14,17-20,27-30,33-42H,15-16,21-26H2,1-8H3;1-14H;4*1H3;/q;;4*-1;+4/b;13-7+,14-8?;;;;;.
What are the key properties of N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+)?
N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+) has a molecular weight of 951.45 g/mol, XLogP of 17.80, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine;carbanide;[(1E)-4-phenylbuta-1,3-dienyl]benzene;zirconium(4+) is sourced from PubChem (CID 162274105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).