1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine

C39H46BN5O2 — CID 171057972

IUPAC1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CCc2ccccc2)OC1(C)C
InChIInChI=1S/C39H46BN5O2/c1-37(2)38(3,4)47-40(46-37)29-18-17-27-35(36-42-43-44-45(36)30-28-31-19-9-5-10-20-31)41-39(32-21-11-6-12-22-32,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h5-16,19-26,35,41H,17-18,27-30H2,1-4H3
InChIKeyMBXHWMXKOWMAIT-UHFFFAOYSA-N
MW627.64 g/mol
LogP7.80
Rot. Bonds14

About 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine

1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine (PubChem CID 171057972) has the molecular formula C39H46BN5O2 and a molecular weight of 627.64 g/mol. Its IUPAC name is 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine.

Molecular Properties

Compound Name1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
PubChem CID171057972
Molecular FormulaC39H46BN5O2
Molecular Weight627.64 g/mol
Exact Mass627.37
IUPAC Name1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
SMILESCC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CCc2ccccc2)OC1(C)C
InChIInChI=1S/C39H46BN5O2/c1-37(2)38(3,4)47-40(46-37)29-18-17-27-35(36-42-43-44-45(36)30-28-31-19-9-5-10-20-31)41-39(32-21-11-6-12-22-32,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h5-16,19-26,35,41H,17-18,27-30H2,1-4H3
InChIKeyMBXHWMXKOWMAIT-UHFFFAOYSA-N
XLogP7.80
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?
The IUPAC name of 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine (CID 171057972) is 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine.
What is the SMILES notation for 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?
The canonical SMILES for 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine is CC1(C)OB(CCCCC(NC(c2ccccc2)(c2ccccc2)c2ccccc2)c2nnnn2CCc2ccccc2)OC1(C)C.
What is the InChIKey of 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?
The InChIKey is MBXHWMXKOWMAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46BN5O2/c1-37(2)38(3,4)47-40(46-37)29-18-17-27-35(36-42-43-44-45(36)30-28-31-19-9-5-10-20-31)41-39(32-21-11-6-12-22-32,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h5-16,19-26,35,41H,17-18,27-30H2,1-4H3.
What are the key properties of 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?
1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine has a molecular weight of 627.64 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylethyl)tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine is sourced from PubChem (CID 171057972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).