4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline

C38H61N9 — CID 174525005

IUPAC4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline
SMILESNc1ccc(C2CCCC3C4NC5NC(NC6NC(NC7NC(NC(N4)C23)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1
InChIInChI=1S/C38H61N9/c39-21-18-16-20(17-19-21)22-14-7-15-29-30(22)38-46-36-28-13-6-5-12-27(28)34(44-36)42-32-24-9-2-1-8-23(24)31(40-32)41-33-25-10-3-4-11-26(25)35(43-33)45-37(29)47-38/h16-19,22-38,40-47H,1-15,39H2
InChIKeyPXDJIRMYONVLNJ-UHFFFAOYSA-N
MW643.97 g/mol
LogP3.58
Rot. Bonds1

About 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline

4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline (PubChem CID 174525005) has the molecular formula C38H61N9 and a molecular weight of 643.97 g/mol. Its IUPAC name is 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline.

Molecular Properties

Compound Name4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline
PubChem CID174525005
Molecular FormulaC38H61N9
Molecular Weight643.97 g/mol
Exact Mass643.50
IUPAC Name4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline
SMILESNc1ccc(C2CCCC3C4NC5NC(NC6NC(NC7NC(NC(N4)C23)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1
InChIInChI=1S/C38H61N9/c39-21-18-16-20(17-19-21)22-14-7-15-29-30(22)38-46-36-28-13-6-5-12-27(28)34(44-36)42-32-24-9-2-1-8-23(24)31(40-32)41-33-25-10-3-4-11-26(25)35(43-33)45-37(29)47-38/h16-19,22-38,40-47H,1-15,39H2
InChIKeyPXDJIRMYONVLNJ-UHFFFAOYSA-N
XLogP3.58
TPSA122.26 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.97
LogP ≤ 53.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline with MolForge

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Related Compounds

magnesium;5-fluoro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;hydride
CID 175400216
copper;5,6,7,8-tetraphenyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173350191
4-[2-(fluoromethyl)cyclopentyl]aniline
CID 115019500
magnesium;hydride;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 172995749
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;yttrium
CID 173092154
5-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;iron
CID 173007834
5-chloro-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;zinc
CID 173044650
5-iodo-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;zinc;trihydroiodide
CID 174980583
4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yl]benzoic acid;zinc
CID 173111852
azane;copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173030124
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;vanadium;zirconium
CID 174287181
alumane;copper;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173156295

Frequently Asked Questions

What is the IUPAC name of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline?
The IUPAC name of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline (CID 174525005) is 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline.
What is the SMILES notation for 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline?
The canonical SMILES for 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline is Nc1ccc(C2CCCC3C4NC5NC(NC6NC(NC7NC(NC(N4)C23)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1.
What is the InChIKey of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline?
The InChIKey is PXDJIRMYONVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N9/c39-21-18-16-20(17-19-21)22-14-7-15-29-30(22)38-46-36-28-13-6-5-12-27(28)34(44-36)42-32-24-9-2-1-8-23(24)31(40-32)41-33-25-10-3-4-11-26(25)35(43-33)45-37(29)47-38/h16-19,22-38,40-47H,1-15,39H2.
What are the key properties of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline?
4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline has a molecular weight of 643.97 g/mol, XLogP of 3.58, 1 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)aniline is sourced from PubChem (CID 174525005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).