N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine

C46H44BN — CID 22614218

IUPACN-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESCC1=C(c2cccc3ccccc23)c2ccccc2C1B(C1C(C)=C(c2cccc3ccccc23)c2ccccc21)N(C(C)C)C(C)C
InChIInChI=1S/C46H44BN/c1-29(2)48(30(3)4)47(45-31(5)43(39-23-11-13-25-41(39)45)37-27-15-19-33-17-7-9-21-35(33)37)46-32(6)44(40-24-12-14-26-42(40)46)38-28-16-20-34-18-8-10-22-36(34)38/h7-30,45-46H,1-6H3
InChIKeyXHHGJZHIWSBQNL-UHFFFAOYSA-N
MW621.68 g/mol
LogP11.72
Rot. Bonds7

About N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine

N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine (PubChem CID 22614218) has the molecular formula C46H44BN and a molecular weight of 621.68 g/mol. Its IUPAC name is N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
PubChem CID22614218
Molecular FormulaC46H44BN
Molecular Weight621.68 g/mol
Exact Mass621.36
IUPAC NameN-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESCC1=C(c2cccc3ccccc23)c2ccccc2C1B(C1C(C)=C(c2cccc3ccccc23)c2ccccc21)N(C(C)C)C(C)C
InChIInChI=1S/C46H44BN/c1-29(2)48(30(3)4)47(45-31(5)43(39-23-11-13-25-41(39)45)37-27-15-19-33-17-7-9-21-35(33)37)46-32(6)44(40-24-12-14-26-42(40)46)38-28-16-20-34-18-8-10-22-36(34)38/h7-30,45-46H,1-6H3
InChIKeyXHHGJZHIWSBQNL-UHFFFAOYSA-N
XLogP11.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.68
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

(2R,6S)-1-Methyl-2,6-bis-(2-naphthalen-1-yl-ethyl)-piperidine
CID 11361814
Tetraphenyldiindenoperylene
CID 129845844
N-[phenyl-[2-(2,3,4-triphenylnaphthalen-1-yl)phenyl]phosphoryl]-N-propan-2-ylpropan-2-amine
CID 166447913
N,N-diethylethanamine;perylene
CID 71329350
Tetrabutylazanium;tributyl(pyren-1-yl)boranuide
CID 17779938
1-[2-methyl-3-[2-(2-methyl-7-naphthalen-1-yl-3H-inden-1-yl)ethyl]-1H-inden-4-yl]naphthalene
CID 17786461
Methyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium
CID 17796763
1-[2-methyl-7-[2-(2-methyl-3-naphthalen-1-yl-1H-inden-4-yl)ethyl]-3H-inden-1-yl]naphthalene
CID 17819691
1-[2-methyl-7-[(2-methyl-3-naphthalen-1-yl-1H-inden-4-yl)methyl]-3H-inden-1-yl]naphthalene
CID 17819698
N,N-diethylethanamine;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 17826964
1-[2-methyl-3-[(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)methyl]-3H-inden-1-yl]naphthalene
CID 17898014
Butyl-tris(4-methylnaphthalen-1-yl)boranuide;tetrabutylazanium
CID 18421290

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine (CID 22614218) is N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine is CC1=C(c2cccc3ccccc23)c2ccccc2C1B(C1C(C)=C(c2cccc3ccccc23)c2ccccc21)N(C(C)C)C(C)C.
What is the InChIKey of N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is XHHGJZHIWSBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44BN/c1-29(2)48(30(3)4)47(45-31(5)43(39-23-11-13-25-41(39)45)37-27-15-19-33-17-7-9-21-35(33)37)46-32(6)44(40-24-12-14-26-42(40)46)38-28-16-20-34-18-8-10-22-36(34)38/h7-30,45-46H,1-6H3.
What are the key properties of N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine?
N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 621.68 g/mol, XLogP of 11.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-methyl-3-naphthalen-1-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 22614218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).