5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

C27H19N3 — CID 129269074

IUPAC5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccncc4c32)cc1
InChIInChI=1S/C27H19N3/c1-18-11-13-20(14-12-18)30-26-24-17-28-16-15-22(24)21-9-5-6-10-23(21)25(26)29-27(30)19-7-3-2-4-8-19/h2-17H,1H3
InChIKeyHZLXQHVVOKORFF-UHFFFAOYSA-N
MW385.47 g/mol
LogP6.70
Rot. Bonds2

About 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (PubChem CID 129269074) has the molecular formula C27H19N3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
PubChem CID129269074
Molecular FormulaC27H19N3
Molecular Weight385.47 g/mol
Exact Mass385.16
IUPAC Name5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccncc4c32)cc1
InChIInChI=1S/C27H19N3/c1-18-11-13-20(14-12-18)30-26-24-17-28-16-15-22(24)21-9-5-6-10-23(21)25(26)29-27(30)19-7-3-2-4-8-19/h2-17H,1H3
InChIKeyHZLXQHVVOKORFF-UHFFFAOYSA-N
XLogP6.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)-2-phenylphenanthro[9,10-d]imidazole
CID 139176008
5-phenyl-4-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
CID 129269108
11-phenyl-12-[4-[2-(4-phenylphenyl)phenanthro[9,10-d]imidazol-3-yl]phenyl]indolo[2,3-a]carbazole
CID 126500785
4-phenyl-3-[4-[4-[2-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-6-yl]phenyl]phenyl]-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 129268886
6-[3-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzofuro[2,3-c]pyridine
CID 126500743
6-[3-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine
CID 126500748
4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
CID 177392867
2-(4-ethenylphenyl)-3-phenylphenanthro[9,10-d]imidazole
CID 174682704
2,3-bis[4-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 132503187
2-phenyl-3-[4-(9-phenylpyrido[2,3-b]indol-8-yl)phenyl]phenanthro[9,10-d]imidazole
CID 126500704
8-[4-(2-phenylphenanthro[9,10-d]imidazol-3-yl)phenyl]-[1]benzothiolo[2,3-b]pyridine
CID 126500698
3-[3-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),8,10,13,15-octaene
CID 163520908

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The IUPAC name of 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (CID 129269074) is 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.
What is the SMILES notation for 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The canonical SMILES for 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is Cc1ccc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccncc4c32)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The InChIKey is HZLXQHVVOKORFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3/c1-18-11-13-20(14-12-18)30-26-24-17-28-16-15-22(24)21-9-5-6-10-23(21)25(26)29-27(30)19-7-3-2-4-8-19/h2-17H,1H3.
What are the key properties of 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene has a molecular weight of 385.47 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-phenyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is sourced from PubChem (CID 129269074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).