4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene

C26H21N3 — CID 140951354

IUPAC4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene
SMILESCc1cccc(C)c1-c1cn2c3cc4c(nc3c3ccccc3c2n1)CCC=C4
InChIInChI=1S/C26H21N3/c1-16-8-7-9-17(2)24(16)22-15-29-23-14-18-10-3-6-13-21(18)27-25(23)19-11-4-5-12-20(19)26(29)28-22/h3-5,7-12,14-15H,6,13H2,1-2H3
InChIKeyIGDBVWWTOMXRKC-UHFFFAOYSA-N
MW375.48 g/mol
LogP6.28
Rot. Bonds1

About 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene

4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene (PubChem CID 140951354) has the molecular formula C26H21N3 and a molecular weight of 375.48 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene
PubChem CID140951354
Molecular FormulaC26H21N3
Molecular Weight375.48 g/mol
Exact Mass375.17
IUPAC Name4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene
SMILESCc1cccc(C)c1-c1cn2c3cc4c(nc3c3ccccc3c2n1)CCC=C4
InChIInChI=1S/C26H21N3/c1-16-8-7-9-17(2)24(16)22-15-29-23-14-18-10-3-6-13-21(18)27-25(23)19-11-4-5-12-20(19)26(29)28-22/h3-5,7-12,14-15H,6,13H2,1-2H3
InChIKeyIGDBVWWTOMXRKC-UHFFFAOYSA-N
XLogP6.28
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.48
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene?
The IUPAC name of 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene (CID 140951354) is 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene is Cc1cccc(C)c1-c1cn2c3cc4c(nc3c3ccccc3c2n1)CCC=C4.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene?
The InChIKey is IGDBVWWTOMXRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3/c1-16-8-7-9-17(2)24(16)22-15-29-23-14-18-10-3-6-13-21(18)27-25(23)19-11-4-5-12-20(19)26(29)28-22/h3-5,7-12,14-15H,6,13H2,1-2H3.
What are the key properties of 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene?
4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene has a molecular weight of 375.48 g/mol, XLogP of 6.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2,5,14-triazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),3,5,7,9,11,14,18,20-nonaene is sourced from PubChem (CID 140951354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).