3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione

C19H14N4O2S — CID 141497770

IUPAC3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione
SMILESO=[N+]([O-])c1ccc(-c2[nH]c(=S)n3c2-c2[nH]c4ccccc4c2CC3)cc1
InChIInChI=1S/C19H14N4O2S/c24-23(25)12-7-5-11(6-8-12)16-18-17-14(9-10-22(18)19(26)21-16)13-3-1-2-4-15(13)20-17/h1-8,20H,9-10H2,(H,21,26)
InChIKeyAZWYVKYXSWNLJT-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.83
Rot. Bonds2

About 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione

3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione (PubChem CID 141497770) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione
PubChem CID141497770
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione
SMILESO=[N+]([O-])c1ccc(-c2[nH]c(=S)n3c2-c2[nH]c4ccccc4c2CC3)cc1
InChIInChI=1S/C19H14N4O2S/c24-23(25)12-7-5-11(6-8-12)16-18-17-14(9-10-22(18)19(26)21-16)13-3-1-2-4-15(13)20-17/h1-8,20H,9-10H2,(H,21,26)
InChIKeyAZWYVKYXSWNLJT-UHFFFAOYSA-N
XLogP4.83
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11426319
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate
CID 102369057
3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione
CID 23629013
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
1-ethyl-3-(4-nitrophenyl)-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizin-4-one
CID 13278045
2-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-quinolin-4-one
CID 177450866
2-[2-(4-nitrophenyl)-1H-indol-3-yl]-2-oxo-N,N-dipropylacetamide
CID 25108097
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-nitrophenyl)methanone
CID 1253612
(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66993871
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione?
The IUPAC name of 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione (CID 141497770) is 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione.
What is the SMILES notation for 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione?
The canonical SMILES for 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione is O=[N+]([O-])c1ccc(-c2[nH]c(=S)n3c2-c2[nH]c4ccccc4c2CC3)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione?
The InChIKey is AZWYVKYXSWNLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c24-23(25)12-7-5-11(6-8-12)16-18-17-14(9-10-22(18)19(26)21-16)13-3-1-2-4-15(13)20-17/h1-8,20H,9-10H2,(H,21,26).
What are the key properties of 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione?
3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione has a molecular weight of 362.41 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione is sourced from PubChem (CID 141497770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).