2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine

C62H70B4N4O5 — CID 87259281

IUPAC2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine
SMILESNCCOB(c1ccccc1)c1ccc(CC(COCC(Cc2ccc(B(OCCN)c3ccccc3)cc2)c2ccc(B(OCCN)c3ccccc3)cc2)c2ccc(B(OCCN)c3ccccc3)cc2)cc1
InChIInChI=1S/C62H70B4N4O5/c67-37-41-72-63(55-13-5-1-6-14-55)59-29-21-49(22-30-59)45-53(51-25-33-61(34-26-51)65(74-43-39-69)57-17-9-3-10-18-57)47-71-48-54(52-27-35-62(36-28-52)66(75-44-40-70)58-19-11-4-12-20-58)46-50-23-31-60(32-24-50)64(73-42-38-68)56-15-7-2-8-16-56/h1-36,53-54H,37-48,67-70H2
InChIKeyXXYZZFGUUKLLQC-UHFFFAOYSA-N
MW994.51 g/mol
LogP3.38
Rot. Bonds30

About 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine

2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine (PubChem CID 87259281) has the molecular formula C62H70B4N4O5 and a molecular weight of 994.51 g/mol. Its IUPAC name is 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine.

Molecular Properties

Compound Name2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine
PubChem CID87259281
Molecular FormulaC62H70B4N4O5
Molecular Weight994.51 g/mol
Exact Mass994.57
IUPAC Name2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine
SMILESNCCOB(c1ccccc1)c1ccc(CC(COCC(Cc2ccc(B(OCCN)c3ccccc3)cc2)c2ccc(B(OCCN)c3ccccc3)cc2)c2ccc(B(OCCN)c3ccccc3)cc2)cc1
InChIInChI=1S/C62H70B4N4O5/c67-37-41-72-63(55-13-5-1-6-14-55)59-29-21-49(22-30-59)45-53(51-25-33-61(34-26-51)65(74-43-39-69)57-17-9-3-10-18-57)47-71-48-54(52-27-35-62(36-28-52)66(75-44-40-70)58-19-11-4-12-20-58)46-50-23-31-60(32-24-50)64(73-42-38-68)56-15-7-2-8-16-56/h1-36,53-54H,37-48,67-70H2
InChIKeyXXYZZFGUUKLLQC-UHFFFAOYSA-N
XLogP3.38
TPSA150.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500994.51
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine with MolForge

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Related Compounds

2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine
CID 58414178
2-[(4-ethylphenyl)-phenylboranyl]oxyethanamine;methane
CID 162089768
2-[[3-[[3-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine;2-[[4-[[4-[2-aminoethoxy(phenyl)boranyl]phenyl]methoxymethyl]phenyl]-phenylboranyl]oxyethanamine
CID 158758252
2-[[4-[2-[1-[2-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propan-2-yl]oxyethyl]phenyl]-phenylboranyl]oxyethanamine
CID 10169371
2-[phenyl(phosphanyl)boranyl]oxyethanamine
CID 140793311
4-[3-(4-aminophenyl)-2-phenylpropyl]aniline
CID 175589044
3-(4-bromophenyl)-2-phenylpropan-1-amine
CID 65429656
3-(3-hydroxy-2-phenylpropoxy)-2-phenylpropan-1-ol
CID 56973826
4-[4-(3-aminopropoxy)phenyl]-3-phenylbutanoic acid
CID 70116294
[4-[4-(2-aminoethoxy)phenyl]-5-phenylpentyl] carbamate
CID 174718439
2-bis[4-(2-ethylhexoxy)phenyl]boranyloxyethanamine
CID 162495650
2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine
CID 134812691

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine?
The IUPAC name of 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine (CID 87259281) is 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine.
What is the SMILES notation for 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine?
The canonical SMILES for 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine is NCCOB(c1ccccc1)c1ccc(CC(COCC(Cc2ccc(B(OCCN)c3ccccc3)cc2)c2ccc(B(OCCN)c3ccccc3)cc2)c2ccc(B(OCCN)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine?
The InChIKey is XXYZZFGUUKLLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70B4N4O5/c67-37-41-72-63(55-13-5-1-6-14-55)59-29-21-49(22-30-59)45-53(51-25-33-61(34-26-51)65(74-43-39-69)57-17-9-3-10-18-57)47-71-48-54(52-27-35-62(36-28-52)66(75-44-40-70)58-19-11-4-12-20-58)46-50-23-31-60(32-24-50)64(73-42-38-68)56-15-7-2-8-16-56/h1-36,53-54H,37-48,67-70H2.
What are the key properties of 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine?
2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine has a molecular weight of 994.51 g/mol, XLogP of 3.38, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[2-aminoethoxy(phenyl)boranyl]phenyl]-3-[2,3-bis[4-[2-aminoethoxy(phenyl)boranyl]phenyl]propoxy]propyl]phenyl]-phenylboranyl]oxyethanamine is sourced from PubChem (CID 87259281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).