4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

C32H19N3S — CID 134389162

About 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene

4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (PubChem CID 134389162) has the molecular formula C32H19N3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

Molecular Properties

• Compound Name: 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• PubChem CID: 134389162
• Molecular Formula: C32H19N3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.13
• IUPAC Name: 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
• SMILES: c1ccc2c(c1)sc1c2nc2ccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)cn21
• InChI: InChI=1S/C32H19N3S/c1-3-9-24-22(7-1)29(20-15-17-33-18-16-20)23-8-2-4-10-25(23)30(24)21-13-14-28-34-31-26-11-5-6-12-27(26)36-32(31)35(28)19-21/h1-19H
• InChIKey: ZRQMNNDSFIHSHH-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	8.74
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 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The IUPAC name of 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene (CID 134389162) is 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene.

What is the SMILES notation for 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The canonical SMILES for 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is c1ccc2c(c1)sc1c2nc2ccc(-c3c4ccccc4c(-c4ccncc4)c4ccccc34)cn21.

What is the InChIKey of 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

The InChIKey is ZRQMNNDSFIHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3S/c1-3-9-24-22(7-1)29(20-15-17-33-18-16-20)23-8-2-4-10-25(23)30(24)21-13-14-28-34-31-26-11-5-6-12-27(26)36-32(31)35(28)19-21/h1-19H.

What are the key properties of 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene?

4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene has a molecular weight of 477.59 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-pyridin-4-ylanthracen-9-yl)-16-thia-2,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 134389162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).