2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene

C52H61N3O — CID 157380191

IUPAC2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=C/C(=C/c4ccc2[nH]4)C3)cc1
InChIInChI=1S/C52H61N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-56-47-30-25-42(26-31-47)52-49-33-27-44(53-49)37-40-21-24-43(36-40)51(41-22-19-39(2)20-23-41)48-32-28-45(54-48)38-46-29-34-50(52)55-46/h19-34,37-38,53H,3-18,35-36H2,1-2H3/b40-37-,44-37-,45-38-,46-38-,51-43-,51-48-,52-49-,52-50-
InChIKeyHEHRDEZZZNEVND-OXNLNKBPSA-N
MW744.08 g/mol
LogP14.44
Rot. Bonds20

About 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene

2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene (PubChem CID 157380191) has the molecular formula C52H61N3O and a molecular weight of 744.08 g/mol. Its IUPAC name is 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene.

Molecular Properties

Compound Name2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
PubChem CID157380191
Molecular FormulaC52H61N3O
Molecular Weight744.08 g/mol
Exact Mass743.48
IUPAC Name2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=C/C(=C/c4ccc2[nH]4)C3)cc1
InChIInChI=1S/C52H61N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-56-47-30-25-42(26-31-47)52-49-33-27-44(53-49)37-40-21-24-43(36-40)51(41-22-19-39(2)20-23-41)48-32-28-45(54-48)38-46-29-34-50(52)55-46/h19-34,37-38,53H,3-18,35-36H2,1-2H3/b40-37-,44-37-,45-38-,46-38-,51-43-,51-48-,52-49-,52-50-
InChIKeyHEHRDEZZZNEVND-OXNLNKBPSA-N
XLogP14.44
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.08
LogP ≤ 514.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene with MolForge

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Related Compounds

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CID 135404821
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CID 135960763

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
The IUPAC name of 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene (CID 157380191) is 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene.
What is the SMILES notation for 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
The canonical SMILES for 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene is CCCCCCCCCCCCCCCCCCOc1ccc(/C2=C3\C=CC(=N3)/C=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=C/C(=C/c4ccc2[nH]4)C3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
The InChIKey is HEHRDEZZZNEVND-OXNLNKBPSA-N. The full InChI is InChI=1S/C52H61N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35-56-47-30-25-42(26-31-47)52-49-33-27-44(53-49)37-40-21-24-43(36-40)51(41-22-19-39(2)20-23-41)48-32-28-45(54-48)38-46-29-34-50(52)55-46/h19-34,37-38,53H,3-18,35-36H2,1-2H3/b40-37-,44-37-,45-38-,46-38-,51-43-,51-48-,52-49-,52-50-.
What are the key properties of 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene?
2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene has a molecular weight of 744.08 g/mol, XLogP of 14.44, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-12-(4-octadecoxyphenyl)-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8,10,12,14,16(22),17,19-undecaene is sourced from PubChem (CID 157380191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).