2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole

C46H28S — CID 153436558

About 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole (PubChem CID 153436558) has the molecular formula C46H28S and a molecular weight of 620.85 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole
• PubChem CID: 153436558
• Molecular Formula: C46H28S
• Molecular Weight: 620.85 g/mol
• Exact Mass: 620.24
• IUPAC Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)cc3)c2c1[2H]
• InChI: InChI=1S/C46H28S/c1-2-12-33-28-44-42(26-32(33)11-1)41-27-34(24-25-43(41)47-44)29-20-22-31(23-21-29)45-37-15-5-7-17-39(37)46(40-18-8-6-16-38(40)45)36-19-9-13-30-10-3-4-14-35(30)36/h1-28H/i5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: NPZKBDSUAJIMJR-IQXBNGSTSA-N
• XLogP: 13.67
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.85
LogP ≤ 5	13.67
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 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole?

The IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole (CID 153436558) is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole?

The canonical SMILES for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5sc6cc7ccccc7cc6c5c4)cc3)c2c1[2H].

What is the InChIKey of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole?

The InChIKey is NPZKBDSUAJIMJR-IQXBNGSTSA-N. The full InChI is InChI=1S/C46H28S/c1-2-12-33-28-44-42(26-32(33)11-1)41-27-34(24-25-43(41)47-44)29-20-22-31(23-21-29)45-37-15-5-7-17-39(37)46(40-18-8-6-16-38(40)45)36-19-9-13-30-10-3-4-14-35(30)36/h1-28H/i5D,6D,7D,8D,15D,16D,17D,18D.

What are the key properties of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole?

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole has a molecular weight of 620.85 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 153436558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).