4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene

C44H26S — CID 89057674

About 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene

4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene (PubChem CID 89057674) has the molecular formula C44H26S and a molecular weight of 586.76 g/mol. Its IUPAC name is 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
• PubChem CID: 89057674
• Molecular Formula: C44H26S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.18
• IUPAC Name: 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene
• SMILES: c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc5c(cc34)sc3c4ccccc4ccc53)ccc2c1
• InChI: InChI=1S/C44H26S/c1-3-12-30-23-32(19-17-27(30)9-1)42-35-15-7-8-16-36(35)43(33-20-18-28-10-2-4-13-31(28)24-33)40-26-41-38(25-39(40)42)37-22-21-29-11-5-6-14-34(29)44(37)45-41/h1-26H
• InChIKey: UCLULXUMPIBIMV-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene?

The IUPAC name of 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene (CID 89057674) is 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene is c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc5c(cc34)sc3c4ccccc4ccc53)ccc2c1.

What is the InChIKey of 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene?

The InChIKey is UCLULXUMPIBIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26S/c1-3-12-30-23-32(19-17-27(30)9-1)42-35-15-7-8-16-36(35)43(33-20-18-28-10-2-4-13-31(28)24-33)40-26-41-38(25-39(40)42)37-22-21-29-11-5-6-14-34(29)44(37)45-41/h1-26H.

What are the key properties of 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene?

4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene has a molecular weight of 586.76 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-dinaphthalen-2-yl-25-thiahexacyclo[12.11.0.03,12.05,10.015,24.018,23]pentacosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 89057674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).