9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid

C56H69B2NO4 — CID 171428696

IUPAC9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid
SMILESCC(C)(C)c1ccc(B2c3ccccc3N3c4cc(CCCCCCCCC(=O)O)ccc4B(c4ccc(C(C)(C)C)cc4)c4cc(CCCCCCCCC(=O)O)cc2c43)cc1
InChIInChI=1S/C56H69B2NO4/c1-55(2,3)42-28-32-44(33-29-42)57-46-23-19-20-24-50(46)59-51-39-40(21-15-11-7-9-13-17-25-52(60)61)27-36-47(51)58(45-34-30-43(31-35-45)56(4,5)6)49-38-41(37-48(57)54(49)59)22-16-12-8-10-14-18-26-53(62)63/h19-20,23-24,27-39H,7-18,21-22,25-26H2,1-6H3,(H,60,61)(H,62,63)
InChIKeyALBXIRWFWZHVRB-UHFFFAOYSA-N
MW841.79 g/mol
LogP10.13
Rot. Bonds20

About 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid

9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid (PubChem CID 171428696) has the molecular formula C56H69B2NO4 and a molecular weight of 841.79 g/mol. Its IUPAC name is 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid.

Molecular Properties

Compound Name9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid
PubChem CID171428696
Molecular FormulaC56H69B2NO4
Molecular Weight841.79 g/mol
Exact Mass841.54
IUPAC Name9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid
SMILESCC(C)(C)c1ccc(B2c3ccccc3N3c4cc(CCCCCCCCC(=O)O)ccc4B(c4ccc(C(C)(C)C)cc4)c4cc(CCCCCCCCC(=O)O)cc2c43)cc1
InChIInChI=1S/C56H69B2NO4/c1-55(2,3)42-28-32-44(33-29-42)57-46-23-19-20-24-50(46)59-51-39-40(21-15-11-7-9-13-17-25-52(60)61)27-36-47(51)58(45-34-30-43(31-35-45)56(4,5)6)49-38-41(37-48(57)54(49)59)22-16-12-8-10-14-18-26-53(62)63/h19-20,23-24,27-39H,7-18,21-22,25-26H2,1-6H3,(H,60,61)(H,62,63)
InChIKeyALBXIRWFWZHVRB-UHFFFAOYSA-N
XLogP10.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.79
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid with MolForge

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Related Compounds

8-[4-[14-(4-methylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]phenyl]octan-1-ol
CID 174110299
6-[4-(2-methylbutan-2-yl)phenyl]hexanoic acid
CID 66259564
10-naphthalen-2-yldecanoic acid
CID 21478009
15-phenylpentadecanoic acid
CID 2737151
4-pentyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164970250
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
10-(4-methylphenyl)decanoic acid
CID 54262490
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926

Frequently Asked Questions

What is the IUPAC name of 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid?
The IUPAC name of 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid (CID 171428696) is 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid.
What is the SMILES notation for 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid?
The canonical SMILES for 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid is CC(C)(C)c1ccc(B2c3ccccc3N3c4cc(CCCCCCCCC(=O)O)ccc4B(c4ccc(C(C)(C)C)cc4)c4cc(CCCCCCCCC(=O)O)cc2c43)cc1.
What is the InChIKey of 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid?
The InChIKey is ALBXIRWFWZHVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69B2NO4/c1-55(2,3)42-28-32-44(33-29-42)57-46-23-19-20-24-50(46)59-51-39-40(21-15-11-7-9-13-17-25-52(60)61)27-36-47(51)58(45-34-30-43(31-35-45)56(4,5)6)49-38-41(37-48(57)54(49)59)22-16-12-8-10-14-18-26-53(62)63/h19-20,23-24,27-39H,7-18,21-22,25-26H2,1-6H3,(H,60,61)(H,62,63).
What are the key properties of 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid?
9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid has a molecular weight of 841.79 g/mol, XLogP of 10.13, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[8,14-bis(4-tert-butylphenyl)-11-(8-carboxyoctyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-4-yl]nonanoic acid is sourced from PubChem (CID 171428696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).