15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C34H20N2S — CID 122469548

About 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (PubChem CID 122469548) has the molecular formula C34H20N2S and a molecular weight of 488.62 g/mol. Its IUPAC name is 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• PubChem CID: 122469548
• Molecular Formula: C34H20N2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.13
• IUPAC Name: 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
• SMILES: Cc1nc2cccc3c2n1-c1ccc(-c2ccc4c5cccc6cccc(c7cccc2c74)c65)cc1S3
• InChI: InChI=1S/C34H20N2S/c1-19-35-28-12-5-13-30-34(28)36(19)29-17-14-21(18-31(29)37-30)22-15-16-27-25-9-3-7-20-6-2-8-24(32(20)25)26-11-4-10-23(22)33(26)27/h2-18H,1H3
• InChIKey: NJKGJTPKZHWLPW-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The IUPAC name of 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene (CID 122469548) is 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The canonical SMILES for 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is Cc1nc2cccc3c2n1-c1ccc(-c2ccc4c5cccc6cccc(c7cccc2c74)c65)cc1S3.

What is the InChIKey of 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

The InChIKey is NJKGJTPKZHWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2S/c1-19-35-28-12-5-13-30-34(28)36(19)29-17-14-21(18-31(29)37-30)22-15-16-27-25-9-3-7-20-6-2-8-24(32(20)25)26-11-4-10-23(22)33(26)27/h2-18H,1H3.

What are the key properties of 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene?

15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene has a molecular weight of 488.62 g/mol, XLogP of 9.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-5-perylen-3-yl-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene is sourced from PubChem (CID 122469548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).