N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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

C42H64BN — CID 59967272

IUPACN-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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
SMILESCC(C)[C@H]1CC2C(c3ccccc3)CCCC2C1B(C1C2CCCC(c3ccccc3)C2C[C@H]1C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C42H64BN/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/h9-14,17-20,27-30,33-42H,15-16,21-26H2,1-8H3/t33?,34?,35?,36?,37-,38+,39?,40?,41?,42?
InChIKeyIYXXACHFPZHCIC-GZBPQYJLSA-N
MW593.79 g/mol
LogP11.59
Rot. Bonds9

About N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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

N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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 (PubChem CID 59967272) has the molecular formula C42H64BN and a molecular weight of 593.79 g/mol. Its IUPAC name is N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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.

Molecular Properties

Compound NameN-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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
PubChem CID59967272
Molecular FormulaC42H64BN
Molecular Weight593.79 g/mol
Exact Mass593.51
IUPAC NameN-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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
SMILESCC(C)[C@H]1CC2C(c3ccccc3)CCCC2C1B(C1C2CCCC(c3ccccc3)C2C[C@H]1C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C42H64BN/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/h9-14,17-20,27-30,33-42H,15-16,21-26H2,1-8H3/t33?,34?,35?,36?,37-,38+,39?,40?,41?,42?
InChIKeyIYXXACHFPZHCIC-GZBPQYJLSA-N
XLogP11.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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 with MolForge

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Launch Full Analysis

Related Compounds

2-(9H-fluoren-9-yl)ethyl-[6-[2-(9H-fluoren-9-yl)ethyl-dimethylazaniumyl]hexyl]-dimethylazanium
CID 46338
N-[bis(2-methyl-4-phenyl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 21982067
N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 22614218
N-[bis(4-phenyl-2-propan-2-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 22614220
N-[4-[7-[4-[cyclohexyl(methyl)amino]but-1-enyl]-9H-fluoren-2-yl]but-3-enyl]-N-methylcyclohexanamine
CID 54414344
N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 58861200
methyl-bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]borane
CID 59967268
N-[[dimethylamino-[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
CID 59967269
N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
CID 59967271
N-[[(2R)-2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 60003226
N-[bis(2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 60003227
methyl-[(2R)-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
CID 60003229

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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?
The IUPAC name of N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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 (CID 59967272) is N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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.
What is the SMILES notation for N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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?
The canonical SMILES for N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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 is CC(C)[C@H]1CC2C(c3ccccc3)CCCC2C1B(C1C2CCCC(c3ccccc3)C2C[C@H]1C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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?
The InChIKey is IYXXACHFPZHCIC-GZBPQYJLSA-N. The full InChI is InChI=1S/C42H64BN/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/h9-14,17-20,27-30,33-42H,15-16,21-26H2,1-8H3/t33?,34?,35?,36?,37-,38+,39?,40?,41?,42?.
What are the key properties of N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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?
N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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 has a molecular weight of 593.79 g/mol, XLogP of 11.59, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-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 is sourced from PubChem (CID 59967272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).