1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene

C53H40S — CID 168808702

About 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene

1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene (PubChem CID 168808702) has the molecular formula C53H40S and a molecular weight of 708.97 g/mol. Its IUPAC name is 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene
• PubChem CID: 168808702
• Molecular Formula: C53H40S
• Molecular Weight: 708.97 g/mol
• Exact Mass: 708.29
• IUPAC Name: 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene
• SMILES: c1ccc2c3c(ccc2c1)C(C1C2CC4CC(C2)CC1C4)c1ccc(-c2c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc24)cc1-3
• InChI: InChI=1S/C53H40S/c1-2-11-36-32(10-1)20-23-44-50(36)45-29-33(21-22-41(45)53(44)48-34-25-30-24-31(27-34)28-35(48)26-30)49-37-12-3-5-14-39(37)51(40-15-6-4-13-38(40)49)43-17-9-19-47-52(43)42-16-7-8-18-46(42)54-47/h1-23,29-31,34-35,48,53H,24-28H2
• InChIKey: HMASGIWPKWSERL-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.97
LogP ≤ 5	15.03
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 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene?

The IUPAC name of 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene (CID 168808702) is 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene is c1ccc2c3c(ccc2c1)C(C1C2CC4CC(C2)CC1C4)c1ccc(-c2c4ccccc4c(-c4cccc5sc6ccccc6c45)c4ccccc24)cc1-3.

What is the InChIKey of 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene?

The InChIKey is HMASGIWPKWSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40S/c1-2-11-36-32(10-1)20-23-44-50(36)45-29-33(21-22-41(45)53(44)48-34-25-30-24-31(27-34)28-35(48)26-30)49-37-12-3-5-14-39(37)51(40-15-6-4-13-38(40)49)43-17-9-19-47-52(43)42-16-7-8-18-46(42)54-47/h1-23,29-31,34-35,48,53H,24-28H2.

What are the key properties of 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene?

1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene has a molecular weight of 708.97 g/mol, XLogP of 15.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[7-(2-adamantyl)-7H-benzo[c]fluoren-10-yl]anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 168808702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).