14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione

C16H13N7S — CID 135536773

IUPAC14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione
SMILESCc1nn(-c2ccccc2)c2nc3nc(=S)n4c(c3nc12)NCC4
InChIInChI=1S/C16H13N7S/c1-9-11-15(23(21-9)10-5-3-2-4-6-10)19-13-12(18-11)14-17-7-8-22(14)16(24)20-13/h2-6,17H,7-8H2,1H3
InChIKeyDEXGQKQGAHKFTB-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.63
Rot. Bonds1

About 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione

14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione (PubChem CID 135536773) has the molecular formula C16H13N7S and a molecular weight of 335.40 g/mol. Its IUPAC name is 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione.

Molecular Properties

Compound Name14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione
PubChem CID135536773
Molecular FormulaC16H13N7S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione
SMILESCc1nn(-c2ccccc2)c2nc3nc(=S)n4c(c3nc12)NCC4
InChIInChI=1S/C16H13N7S/c1-9-11-15(23(21-9)10-5-3-2-4-6-10)19-13-12(18-11)14-17-7-8-22(14)16(24)20-13/h2-6,17H,7-8H2,1H3
InChIKeyDEXGQKQGAHKFTB-UHFFFAOYSA-N
XLogP2.63
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione?
The IUPAC name of 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione (CID 135536773) is 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione.
What is the SMILES notation for 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione?
The canonical SMILES for 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione is Cc1nn(-c2ccccc2)c2nc3nc(=S)n4c(c3nc12)NCC4.
What is the InChIKey of 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione?
The InChIKey is DEXGQKQGAHKFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7S/c1-9-11-15(23(21-9)10-5-3-2-4-6-10)19-13-12(18-11)14-17-7-8-22(14)16(24)20-13/h2-6,17H,7-8H2,1H3.
What are the key properties of 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione?
14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione has a molecular weight of 335.40 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-12-phenyl-3,6,8,10,12,13,16-heptazatetracyclo[7.7.0.02,6.011,15]hexadeca-1,8,10,13,15-pentaene-7-thione is sourced from PubChem (CID 135536773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).