3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C25H18N4 — CID 140948797

IUPAC3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESCc1cccc(C)c1-c1cnc2c3ccccc3c3cc4nccnc4cc3n12
InChIInChI=1S/C25H18N4/c1-15-6-5-7-16(2)24(15)23-14-28-25-18-9-4-3-8-17(18)19-12-20-21(27-11-10-26-20)13-22(19)29(23)25/h3-14H,1-2H3
InChIKeyLCOZJEMBPJADEO-UHFFFAOYSA-N
MW374.45 g/mol
LogP5.87
Rot. Bonds1

About 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 140948797) has the molecular formula C25H18N4 and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID140948797
Molecular FormulaC25H18N4
Molecular Weight374.45 g/mol
Exact Mass374.15
IUPAC Name3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESCc1cccc(C)c1-c1cnc2c3ccccc3c3cc4nccnc4cc3n12
InChIInChI=1S/C25H18N4/c1-15-6-5-7-16(2)24(15)23-14-28-25-18-9-4-3-8-17(18)19-12-20-21(27-11-10-26-20)13-22(19)29(23)25/h3-14H,1-2H3
InChIKeyLCOZJEMBPJADEO-UHFFFAOYSA-N
XLogP5.87
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

3-[2,6-di(propan-2-yl)phenyl]-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 140948571
3-(2,6-dimethylphenyl)-7,10-dimethylimidazo[1,2-f]phenanthridine
CID 142744310
24-(2,6-dimethylphenyl)-22,25-diazahexacyclo[12.11.0.02,11.05,10.015,20.021,25]pentacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23-dodecaene
CID 140949125
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58162799
3,16-bis(2,6-dimethylphenyl)-9-[3-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610768
7-methyl-3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
CID 58163242
3,6-bis(2,6-dimethylphenyl)-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611519
3-(2,6-dimethylphenyl)-11-[5-(2,6-dimethylphenyl)imidazo[1,2-f]phenanthridin-11-yl]oxyimidazo[1,2-f]phenanthridine
CID 154610637
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-6,10-difluoroimidazo[1,2-f]phenanthridine
CID 140584992
magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
10-benzyl-3-(2,4,6-trimethylphenyl)imidazo[1,2-f]phenanthridine
CID 59358314
3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948574

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 140948797) is 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is Cc1cccc(C)c1-c1cnc2c3ccccc3c3cc4nccnc4cc3n12.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is LCOZJEMBPJADEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4/c1-15-6-5-7-16(2)24(15)23-14-28-25-18-9-4-3-8-17(18)19-12-20-21(27-11-10-26-20)13-22(19)29(23)25/h3-14H,1-2H3.
What are the key properties of 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 374.45 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2,5,16,19-tetrazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 140948797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).