2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene

C50H36S — CID 122426757

About 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene

2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene (PubChem CID 122426757) has the molecular formula C50H36S and a molecular weight of 668.91 g/mol. Its IUPAC name is 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
• PubChem CID: 122426757
• Molecular Formula: C50H36S
• Molecular Weight: 668.91 g/mol
• Exact Mass: 668.25
• IUPAC Name: 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)C(C)(C)c1ccc(-c2c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc24)cc1-3
• InChI: InChI=1S/C50H36S/c1-49(2)41-19-11-9-13-31(41)38-27-39-37-25-29(21-23-42(37)50(3,4)44(39)28-43(38)49)47-33-15-5-7-17-35(33)48(36-18-8-6-16-34(36)47)30-22-24-46-40(26-30)32-14-10-12-20-45(32)51-46/h5-28H,1-4H3
• InChIKey: HNXHRMPHBJWLRW-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.91
LogP ≤ 5	14.31
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-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene?

The IUPAC name of 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene (CID 122426757) is 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene.

What is the SMILES notation for 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene?

The canonical SMILES for 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene is CC1(C)c2ccccc2-c2cc3c(cc21)C(C)(C)c1ccc(-c2c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4ccccc24)cc1-3.

What is the InChIKey of 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene?

The InChIKey is HNXHRMPHBJWLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36S/c1-49(2)41-19-11-9-13-31(41)38-27-39-37-25-29(21-23-42(37)50(3,4)44(39)28-43(38)49)47-33-15-5-7-17-35(33)48(36-18-8-6-16-34(36)47)30-22-24-46-40(26-30)32-14-10-12-20-45(32)51-46/h5-28H,1-4H3.

What are the key properties of 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene?

2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene has a molecular weight of 668.91 g/mol, XLogP of 14.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 122426757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).