2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane

C54H72N24 — CID 123300011

IUPAC2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane
SMILESc1ccc(N2C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC2N3)cc1
InChIInChI=1S/C54H72N24/c1-7-19-37(20-8-1)73-43-55-31-57-45(67-43)74(38-21-9-2-10-22-38)47-59-33-61-49(69-47)76(40-25-13-4-14-26-40)51-63-35-65-53(71-51)78(42-29-17-6-18-30-42)54-66-36-64-52(72-54)77(41-27-15-5-16-28-41)50-62-34-60-48(70-50)75(39-23-11-3-12-24-39)46-58-32-56-44(73)68-46/h1-30,43-72H,31-36H2
InChIKeyCGACBNBDNIVHPO-UHFFFAOYSA-N
MW1057.34 g/mol
LogP-1.12
Rot. Bonds6

About 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane

2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane (PubChem CID 123300011) has the molecular formula C54H72N24 and a molecular weight of 1057.34 g/mol. Its IUPAC name is 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane.

Molecular Properties

Compound Name2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane
PubChem CID123300011
Molecular FormulaC54H72N24
Molecular Weight1057.34 g/mol
Exact Mass1056.64
IUPAC Name2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane
SMILESc1ccc(N2C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC2N3)cc1
InChIInChI=1S/C54H72N24/c1-7-19-37(20-8-1)73-43-55-31-57-45(67-43)74(38-21-9-2-10-22-38)47-59-33-61-49(69-47)76(40-25-13-4-14-26-40)51-63-35-65-53(71-51)78(42-29-17-6-18-30-42)54-66-36-64-52(72-54)77(41-27-15-5-16-28-41)50-62-34-60-48(70-50)75(39-23-11-3-12-24-39)46-58-32-56-44(73)68-46/h1-30,43-72H,31-36H2
InChIKeyCGACBNBDNIVHPO-UHFFFAOYSA-N
XLogP-1.12
TPSA235.98 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.34
LogP ≤ 5-1.12
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

Analyze 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane?
The IUPAC name of 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane (CID 123300011) is 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane.
What is the SMILES notation for 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane?
The canonical SMILES for 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane is c1ccc(N2C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC(N3)N(c3ccccc3)C3NCNC2N3)cc1.
What is the InChIKey of 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane?
The InChIKey is CGACBNBDNIVHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N24/c1-7-19-37(20-8-1)73-43-55-31-57-45(67-43)74(38-21-9-2-10-22-38)47-59-33-61-49(69-47)76(40-25-13-4-14-26-40)51-63-35-65-53(71-51)78(42-29-17-6-18-30-42)54-66-36-64-52(72-54)77(41-27-15-5-16-28-41)50-62-34-60-48(70-50)75(39-23-11-3-12-24-39)46-58-32-56-44(73)68-46/h1-30,43-72H,31-36H2.
What are the key properties of 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane?
2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane has a molecular weight of 1057.34 g/mol, XLogP of -1.12, 6 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20,26,32-hexakis-phenyl-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,37,38,39,40,41,42-tetracosazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetracontane is sourced from PubChem (CID 123300011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).