7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole

C56H34S — CID 174273378

About 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole

7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 174273378) has the molecular formula C56H34S and a molecular weight of 738.96 g/mol. Its IUPAC name is 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

• Compound Name: 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
• PubChem CID: 174273378
• Molecular Formula: C56H34S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.24
• IUPAC Name: 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
• SMILES: c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccc(-c3c4ccccc4c(-c4cccc5sc6c7ccccc7ccc6c45)c4ccccc34)cc2)c1
• InChI: InChI=1S/C56H34S/c1-4-18-41-35(14-1)32-33-50-55-49(26-13-27-52(55)57-56(41)50)54-47-24-11-9-22-45(47)53(46-23-10-12-25-48(46)54)37-30-28-36(29-31-37)39-16-5-6-20-43(39)51-34-38-15-2-3-17-40(38)42-19-7-8-21-44(42)51/h1-34H
• InChIKey: SBCHDNLVDKSEBV-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	16.49
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 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

The IUPAC name of 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole (CID 174273378) is 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole.

What is the SMILES notation for 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

The canonical SMILES for 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccc(-c3c4ccccc4c(-c4cccc5sc6c7ccccc7ccc6c45)c4ccccc34)cc2)c1.

What is the InChIKey of 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

The InChIKey is SBCHDNLVDKSEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34S/c1-4-18-41-35(14-1)32-33-50-55-49(26-13-27-52(55)57-56(41)50)54-47-24-11-9-22-45(47)53(46-23-10-12-25-48(46)54)37-30-28-36(29-31-37)39-16-5-6-20-43(39)51-34-38-15-2-3-17-40(38)42-19-7-8-21-44(42)51/h1-34H.

What are the key properties of 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole has a molecular weight of 738.96 g/mol, XLogP of 16.49, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[10-[4-(2-phenanthren-9-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 174273378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).