3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene

C26H22N4 — CID 140949690

IUPAC3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene
SMILESCCc1cccc(CC)c1-c1cnc2c3ccccc3n3c4ccccc4nc3n12
InChIInChI=1S/C26H22N4/c1-3-17-10-9-11-18(4-2)24(17)23-16-27-25-19-12-5-7-14-21(19)29-22-15-8-6-13-20(22)28-26(29)30(23)25/h5-16H,3-4H2,1-2H3
InChIKeyMATUOTRIXSHKND-UHFFFAOYSA-N
MW390.49 g/mol
LogP6.08
Rot. Bonds3

About 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene

3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene (PubChem CID 140949690) has the molecular formula C26H22N4 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene
PubChem CID140949690
Molecular FormulaC26H22N4
Molecular Weight390.49 g/mol
Exact Mass390.18
IUPAC Name3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene
SMILESCCc1cccc(CC)c1-c1cnc2c3ccccc3n3c4ccccc4nc3n12
InChIInChI=1S/C26H22N4/c1-3-17-10-9-11-18(4-2)24(17)23-16-27-25-19-12-5-7-14-21(19)29-22-15-8-6-13-20(22)28-26(29)30(23)25/h5-16H,3-4H2,1-2H3
InChIKeyMATUOTRIXSHKND-UHFFFAOYSA-N
XLogP6.08
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene with MolForge

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Related Compounds

3-(2,6-diethylphenyl)-2,5,14,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
CID 140949051
9-ethyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 118440323
3-(2,3,4,5,6-pentamethylphenyl)imidazo[1,2-f]phenanthridine
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3-[2-(2-deuterio-2-methylpropyl)-6-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine
CID 157249771
6-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 59232444
3-[2,6-bis(2-methylpropyl)phenyl]-12-butan-2-ylimidazo[1,2-f]phenanthridine
CID 144782387
3-ethyl-2-methyl-1-(naphthalen-1-ylmethyl)pyrimido[1,2-a]benzimidazol-4-one
CID 17035823
3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
3-[2,6-bis(2-methylpropyl)phenyl]-12-propan-2-ylimidazo[1,2-f]phenanthridine;ethane
CID 145008568
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
18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
CID 164734168
2-(2,6-diethylphenyl)-4-methylquinoline
CID 101498276

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene?
The IUPAC name of 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene (CID 140949690) is 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene.
What is the SMILES notation for 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene?
The canonical SMILES for 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene is CCc1cccc(CC)c1-c1cnc2c3ccccc3n3c4ccccc4nc3n12.
What is the InChIKey of 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene?
The InChIKey is MATUOTRIXSHKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4/c1-3-17-10-9-11-18(4-2)24(17)23-16-27-25-19-12-5-7-14-21(19)29-22-15-8-6-13-20(22)28-26(29)30(23)25/h5-16H,3-4H2,1-2H3.
What are the key properties of 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene?
3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene has a molecular weight of 390.49 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-2,5,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7,9,11,14,16,18-nonaene is sourced from PubChem (CID 140949690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).