4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile

C49H29N5 — CID 118546442

IUPAC4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c2c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C49H29N5/c50-30-31-22-24-32(25-23-31)35-26-27-42-43(29-35)51-46(45-41-21-10-8-19-39(41)38-18-7-9-20-40(38)44(42)45)36-16-11-17-37(28-36)49-53-47(33-12-3-1-4-13-33)52-48(54-49)34-14-5-2-6-15-34/h1-29H
InChIKeyNSUDMGXLRYSXAR-UHFFFAOYSA-N
MW687.81 g/mol
LogP12.09
Rot. Bonds5

About 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile

4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile (PubChem CID 118546442) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile.

Molecular Properties

Compound Name4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile
PubChem CID118546442
Molecular FormulaC49H29N5
Molecular Weight687.81 g/mol
Exact Mass687.24
IUPAC Name4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c2c4ccccc4c4ccccc4c32)cc1
InChIInChI=1S/C49H29N5/c50-30-31-22-24-32(25-23-31)35-26-27-42-43(29-35)51-46(45-41-21-10-8-19-39(41)38-18-7-9-20-40(38)44(42)45)36-16-11-17-37(28-36)49-53-47(33-12-3-1-4-13-33)52-48(54-49)34-14-5-2-6-15-34/h1-29H
InChIKeyNSUDMGXLRYSXAR-UHFFFAOYSA-N
XLogP12.09
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.81
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile?
The IUPAC name of 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile (CID 118546442) is 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile.
What is the SMILES notation for 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile?
The canonical SMILES for 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)nc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c2c4ccccc4c4ccccc4c32)cc1.
What is the InChIKey of 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile?
The InChIKey is NSUDMGXLRYSXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c50-30-31-22-24-32(25-23-31)35-26-27-42-43(29-35)51-46(45-41-21-10-8-19-39(41)38-18-7-9-20-40(38)44(42)45)36-16-11-17-37(28-36)49-53-47(33-12-3-1-4-13-33)52-48(54-49)34-14-5-2-6-15-34/h1-29H.
What are the key properties of 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile?
4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile has a molecular weight of 687.81 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaen-18-yl]benzonitrile is sourced from PubChem (CID 118546442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).