12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane

C52H64N8 — CID 174101726

IUPAC12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane
SMILESc1ccc(N2C3CCCCC3N3C4CC5C(NC4N(c4ccccc4)C4CCCC2C43)N(c2ccccc2)C2CCCC3C2N5C2CNCCC2N3c2ccccc2)cc1
InChIInChI=1S/C52H64N8/c1-5-17-35(18-6-1)55-39-25-13-14-26-40(39)59-46-33-47-52(54-51(46)57(37-21-9-3-10-22-37)44-29-15-27-42(55)49(44)59)58(38-23-11-4-12-24-38)45-30-16-28-43-50(45)60(47)48-34-53-32-31-41(48)56(43)36-19-7-2-8-20-36/h1-12,17-24,39-54H,13-16,25-34H2
InChIKeyAAXATEBPIMMRGW-UHFFFAOYSA-N
MW801.14 g/mol
LogP7.68
Rot. Bonds4

About 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane

12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane (PubChem CID 174101726) has the molecular formula C52H64N8 and a molecular weight of 801.14 g/mol. Its IUPAC name is 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane.

Molecular Properties

Compound Name12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane
PubChem CID174101726
Molecular FormulaC52H64N8
Molecular Weight801.14 g/mol
Exact Mass800.53
IUPAC Name12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane
SMILESc1ccc(N2C3CCCCC3N3C4CC5C(NC4N(c4ccccc4)C4CCCC2C43)N(c2ccccc2)C2CCCC3C2N5C2CNCCC2N3c2ccccc2)cc1
InChIInChI=1S/C52H64N8/c1-5-17-35(18-6-1)55-39-25-13-14-26-40(39)59-46-33-47-52(54-51(46)57(37-21-9-3-10-22-37)44-29-15-27-42(55)49(44)59)58(38-23-11-4-12-24-38)45-30-16-28-43-50(45)60(47)48-34-53-32-31-41(48)56(43)36-19-7-2-8-20-36/h1-12,17-24,39-54H,13-16,25-34H2
InChIKeyAAXATEBPIMMRGW-UHFFFAOYSA-N
XLogP7.68
TPSA43.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.14
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane?
The IUPAC name of 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane (CID 174101726) is 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane.
What is the SMILES notation for 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane?
The canonical SMILES for 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane is c1ccc(N2C3CCCCC3N3C4CC5C(NC4N(c4ccccc4)C4CCCC2C43)N(c2ccccc2)C2CCCC3C2N5C2CNCCC2N3c2ccccc2)cc1.
What is the InChIKey of 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane?
The InChIKey is AAXATEBPIMMRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64N8/c1-5-17-35(18-6-1)55-39-25-13-14-26-40(39)59-46-33-47-52(54-51(46)57(37-21-9-3-10-22-37)44-29-15-27-42(55)49(44)59)58(38-23-11-4-12-24-38)45-30-16-28-43-50(45)60(47)48-34-53-32-31-41(48)56(43)36-19-7-2-8-20-36/h1-12,17-24,39-54H,13-16,25-34H2.
What are the key properties of 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane?
12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane has a molecular weight of 801.14 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,18,22,28-tetraphenyl-1,5,8,12,18,20,22,28-octazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriacontane is sourced from PubChem (CID 174101726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).