5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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

C54H32S — CID 130188936

About 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130188936) has the molecular formula C54H32S and a molecular weight of 712.92 g/mol. Its IUPAC name is 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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: 130188936
• Molecular Formula: C54H32S
• Molecular Weight: 712.92 g/mol
• Exact Mass: 712.22
• IUPAC Name: 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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(-c4ccc(-c5ccc6c(c5)c5ccccc5c5c6sc6ccc7ccccc7c65)cc4)c4ccccc34)cccc2c1
• InChI: InChI=1S/C54H32S/c1-3-15-38-34(12-1)14-11-23-41(38)51-45-21-9-7-19-43(45)50(44-20-8-10-22-46(44)51)36-26-24-33(25-27-36)37-28-30-47-48(32-37)40-17-5-6-18-42(40)53-52-39-16-4-2-13-35(39)29-31-49(52)55-54(47)53/h1-32H
• InChIKey: QPTMJEZSDLUFDO-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.92
LogP ≤ 5	15.97
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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130188936) is 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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(-c4ccc(-c5ccc6c(c5)c5ccccc5c5c6sc6ccc7ccccc7c65)cc4)c4ccccc34)cccc2c1.

What is the InChIKey of 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 QPTMJEZSDLUFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32S/c1-3-15-38-34(12-1)14-11-23-41(38)51-45-21-9-7-19-43(45)50(44-20-8-10-22-46(44)51)36-26-24-33(25-27-36)37-28-30-47-48(32-37)40-17-5-6-18-42(40)53-52-39-16-4-2-13-35(39)29-31-49(52)55-54(47)53/h1-32H.

What are the key properties of 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 712.92 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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 130188936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).