5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

C58H34S — CID 130189031

About 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene

5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 130189031) has the molecular formula C58H34S and a molecular weight of 762.98 g/mol. Its IUPAC name is 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
• PubChem CID: 130189031
• Molecular Formula: C58H34S
• Molecular Weight: 762.98 g/mol
• Exact Mass: 762.24
• IUPAC Name: 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene
• SMILES: c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6ccc7c(c6)c6ccccc6c6c7sc7ccc8ccccc8c76)ccc5c4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C58H34S/c1-3-15-42-35(12-1)14-11-23-45(42)55-49-21-9-7-19-47(49)54(48-20-8-10-22-50(48)55)41-27-26-37-32-38(24-25-39(37)33-41)40-28-30-51-52(34-40)44-17-5-6-18-46(44)57-56-43-16-4-2-13-36(43)29-31-53(56)59-58(51)57/h1-34H
• InChIKey: FXLZGZOXBALNME-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.98
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

The IUPAC name of 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene (CID 130189031) is 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is c1ccc2c(-c3c4ccccc4c(-c4ccc5cc(-c6ccc7c(c6)c6ccccc6c6c7sc7ccc8ccccc8c76)ccc5c4)c4ccccc34)cccc2c1.

What is the InChIKey of 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

The InChIKey is FXLZGZOXBALNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34S/c1-3-15-42-35(12-1)14-11-23-45(42)55-49-21-9-7-19-47(49)54(48-20-8-10-22-50(48)55)41-27-26-37-32-38(24-25-39(37)33-41)40-28-30-51-52(34-40)44-17-5-6-18-46(44)57-56-43-16-4-2-13-36(43)29-31-53(56)59-58(51)57/h1-34H.

What are the key properties of 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene?

5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 762.98 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-25-thiahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 130189031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).