3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole

C55H36S — CID 122425788

About 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole

3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole (PubChem CID 122425788) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
• PubChem CID: 122425788
• Molecular Formula: C55H36S
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.25
• IUPAC Name: 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
• SMILES: CC1(C)c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)ccc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C55H36S/c1-55(2)49-29-36(37-23-27-42-48-28-34-13-3-4-14-35(34)31-52(48)56-51(42)32-37)22-25-40(49)41-26-24-38(30-50(41)55)53-44-17-7-9-19-46(44)54(47-20-10-8-18-45(47)53)43-21-11-15-33-12-5-6-16-39(33)43/h3-32H,1-2H3
• InChIKey: DCZHBBIYQKPGGP-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole?

The IUPAC name of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole (CID 122425788) is 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole.

What is the SMILES notation for 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole?

The canonical SMILES for 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole is CC1(C)c2cc(-c3ccc4c(c3)sc3cc5ccccc5cc34)ccc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21.

What is the InChIKey of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole?

The InChIKey is DCZHBBIYQKPGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)49-29-36(37-23-27-42-48-28-34-13-3-4-14-35(34)31-52(48)56-51(42)32-37)22-25-40(49)41-26-24-38(30-50(41)55)53-44-17-7-9-19-46(44)54(47-20-10-8-18-45(47)53)43-21-11-15-33-12-5-6-16-39(33)43/h3-32H,1-2H3.

What are the key properties of 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole?

3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole has a molecular weight of 728.96 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 3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole is sourced from PubChem (CID 122425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).