17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene

C66H62N8 — CID 158163602

IUPAC17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene
SMILESCN1CCN2CN(CN3CN(CCN4CN(CNC(c5ccccc5)=C1c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C(c1ccccc1)=C3c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C66H62N8/c1-68-42-43-69-48-73(65(57-38-22-8-23-39-57)62(69)54-32-16-5-17-33-54)50-74-49-71(63(55-34-18-6-19-35-55)66(74)58-40-24-9-25-41-58)45-44-70-47-72(64(56-36-20-7-21-37-56)61(70)53-30-14-4-15-31-53)46-67-59(51-26-10-2-11-27-51)60(68)52-28-12-3-13-29-52/h2-41,67H,42-50H2,1H3
InChIKeyYVGULLKMKXRUKG-UHFFFAOYSA-N
MW967.28 g/mol
LogP12.27
Rot. Bonds8

About 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene

17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene (PubChem CID 158163602) has the molecular formula C66H62N8 and a molecular weight of 967.28 g/mol. Its IUPAC name is 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene.

Molecular Properties

Compound Name17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene
PubChem CID158163602
Molecular FormulaC66H62N8
Molecular Weight967.28 g/mol
Exact Mass966.51
IUPAC Name17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene
SMILESCN1CCN2CN(CN3CN(CCN4CN(CNC(c5ccccc5)=C1c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C(c1ccccc1)=C3c1ccccc1)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C66H62N8/c1-68-42-43-69-48-73(65(57-38-22-8-23-39-57)62(69)54-32-16-5-17-33-54)50-74-49-71(63(55-34-18-6-19-35-55)66(74)58-40-24-9-25-41-58)45-44-70-47-72(64(56-36-20-7-21-37-56)61(70)53-30-14-4-15-31-53)46-67-59(51-26-10-2-11-27-51)60(68)52-28-12-3-13-29-52/h2-41,67H,42-50H2,1H3
InChIKeyYVGULLKMKXRUKG-UHFFFAOYSA-N
XLogP12.27
TPSA34.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.28
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene?
The IUPAC name of 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene (CID 158163602) is 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene.
What is the SMILES notation for 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene?
The canonical SMILES for 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene is CN1CCN2CN(CN3CN(CCN4CN(CNC(c5ccccc5)=C1c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C(c1ccccc1)=C3c1ccccc1)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene?
The InChIKey is YVGULLKMKXRUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62N8/c1-68-42-43-69-48-73(65(57-38-22-8-23-39-57)62(69)54-32-16-5-17-33-54)50-74-49-71(63(55-34-18-6-19-35-55)66(74)58-40-24-9-25-41-58)45-44-70-47-72(64(56-36-20-7-21-37-56)61(70)53-30-14-4-15-31-53)46-67-59(51-26-10-2-11-27-51)60(68)52-28-12-3-13-29-52/h2-41,67H,42-50H2,1H3.
What are the key properties of 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene?
17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene has a molecular weight of 967.28 g/mol, XLogP of 12.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-4,5,10,11,15,16,21,22-octakis-phenyl-1,3,6,9,12,14,17,20-octazatetracyclo[18.2.1.13,6.19,12]pentacosa-4,10,15,21-tetraene is sourced from PubChem (CID 158163602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).