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

C38H42BF2N5O2 — CID 171058005

IUPAC1-[1-[(2,5-difluorophenyl)methyl]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)c2nnnn2Cc2cc(F)ccc2F)OC1(C)C
InChIInChI=1S/C38H42BF2N5O2/c1-36(2)37(3,4)48-39(47-36)25-15-14-22-34(35-43-44-45-46(35)27-28-26-32(40)23-24-33(28)41)42-38(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,23-24,26,34,42H,14-15,22,25,27H2,1-4H3
InChIKeyCWJCGBWZMPMBAU-UHFFFAOYSA-N
MW649.60 g/mol
LogP7.88
Rot. Bonds13

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

1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine (PubChem CID 171058005) has the molecular formula C38H42BF2N5O2 and a molecular weight of 649.60 g/mol. Its IUPAC name is 1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine.

Molecular Properties

Compound Name1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine
PubChem CID171058005
Molecular FormulaC38H42BF2N5O2
Molecular Weight649.60 g/mol
Exact Mass649.34
IUPAC Name1-[1-[(2,5-difluorophenyl)methyl]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)c2nnnn2Cc2cc(F)ccc2F)OC1(C)C
InChIInChI=1S/C38H42BF2N5O2/c1-36(2)37(3,4)48-39(47-36)25-15-14-22-34(35-43-44-45-46(35)27-28-26-32(40)23-24-33(28)41)42-38(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,23-24,26,34,42H,14-15,22,25,27H2,1-4H3
InChIKeyCWJCGBWZMPMBAU-UHFFFAOYSA-N
XLogP7.88
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.60
LogP ≤ 57.88
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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine (CID 171058005) is 1-[1-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]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-[(2,5-difluorophenyl)methyl]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)c2nnnn2Cc2cc(F)ccc2F)OC1(C)C.
What is the InChIKey of 1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?
The InChIKey is CWJCGBWZMPMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42BF2N5O2/c1-36(2)37(3,4)48-39(47-36)25-15-14-22-34(35-43-44-45-46(35)27-28-26-32(40)23-24-33(28)41)42-38(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31/h5-13,16-21,23-24,26,34,42H,14-15,22,25,27H2,1-4H3.
What are the key properties of 1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine?
1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine has a molecular weight of 649.60 g/mol, XLogP of 7.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-difluorophenyl)methyl]tetrazol-5-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-tritylpentan-1-amine is sourced from PubChem (CID 171058005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).