2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene

C25H21N3 — CID 15111837

IUPAC2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene
SMILESc1ccc(C2C3CCCc4ccccc4C3=Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H21N3/c1-2-10-18(11-3-1)24-20-14-8-12-17-9-4-5-13-19(17)23(20)27-25-26-21-15-6-7-16-22(21)28(24)25/h1-7,9-11,13,15-16,20,24H,8,12,14H2
InChIKeyCATPYXONCNUKBP-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.71
Rot. Bonds1

About 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene

2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene (PubChem CID 15111837) has the molecular formula C25H21N3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene.

Molecular Properties

Compound Name2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene
PubChem CID15111837
Molecular FormulaC25H21N3
Molecular Weight363.46 g/mol
Exact Mass363.17
IUPAC Name2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene
SMILESc1ccc(C2C3CCCc4ccccc4C3=Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C25H21N3/c1-2-10-18(11-3-1)24-20-14-8-12-17-9-4-5-13-19(17)23(20)27-25-26-21-15-6-7-16-22(21)28(24)25/h1-7,9-11,13,15-16,20,24H,8,12,14H2
InChIKeyCATPYXONCNUKBP-UHFFFAOYSA-N
XLogP5.71
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene with MolForge

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Related Compounds

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2-methyl-4-phenyl-3,4-dihydropyrimido[1,2-a]benzimidazole
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2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol
CID 7221513
(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene
CID 7221488
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CID 11841590
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CID 731211
6-(3-methoxyphenyl)-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraene-4-thione
CID 170919807
3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
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methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene?
The IUPAC name of 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene (CID 15111837) is 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene.
What is the SMILES notation for 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene?
The canonical SMILES for 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene is c1ccc(C2C3CCCc4ccccc4C3=Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene?
The InChIKey is CATPYXONCNUKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3/c1-2-10-18(11-3-1)24-20-14-8-12-17-9-4-5-13-19(17)23(20)27-25-26-21-15-6-7-16-22(21)28(24)25/h1-7,9-11,13,15-16,20,24H,8,12,14H2.
What are the key properties of 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene?
2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene has a molecular weight of 363.46 g/mol, XLogP of 5.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3,10,12-triazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-4,6,8,10,12,14,16,18-octaene is sourced from PubChem (CID 15111837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).