15-methyl-5-(10-pyridin-3-ylanthracen-9-yl)-8-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene

C33H21N3S — CID 122469531

About 15-methyl-5-(10-pyridin-3-ylanthracen-9-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-(10-pyridin-3-ylanthracen-9-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 122469531) has the molecular formula C33H21N3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 15-methyl-5-(10-pyridin-3-ylanthracen-9-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-(10-pyridin-3-ylanthracen-9-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: 122469531
• Molecular Formula: C33H21N3S
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.15
• IUPAC Name: 15-methyl-5-(10-pyridin-3-ylanthracen-9-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(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cc1S3
• InChI: InChI=1S/C33H21N3S/c1-20-35-27-13-6-14-29-33(27)36(20)28-16-15-21(18-30(28)37-29)31-23-9-2-4-11-25(23)32(22-8-7-17-34-19-22)26-12-5-3-10-24(26)31/h2-19H,1H3
• InChIKey: QNWGXZHKJHCCIU-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-methyl-5-(10-pyridin-3-ylanthracen-9-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-(10-pyridin-3-ylanthracen-9-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 122469531) is 15-methyl-5-(10-pyridin-3-ylanthracen-9-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-(10-pyridin-3-ylanthracen-9-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-(10-pyridin-3-ylanthracen-9-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(-c2c4ccccc4c(-c4cccnc4)c4ccccc24)cc1S3.

What is the InChIKey of 15-methyl-5-(10-pyridin-3-ylanthracen-9-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 QNWGXZHKJHCCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3S/c1-20-35-27-13-6-14-29-33(27)36(20)28-16-15-21(18-30(28)37-29)31-23-9-2-4-11-25(23)32(22-8-7-17-34-19-22)26-12-5-3-10-24(26)31/h2-19H,1H3.

What are the key properties of 15-methyl-5-(10-pyridin-3-ylanthracen-9-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-(10-pyridin-3-ylanthracen-9-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 491.62 g/mol, XLogP of 8.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-methyl-5-(10-pyridin-3-ylanthracen-9-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 122469531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).