8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene

C74H52 — CID 123220371

About 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene

8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene (PubChem CID 123220371) has the molecular formula C74H52 and a molecular weight of 941.23 g/mol. Its IUPAC name is 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene.

Molecular Properties

• Compound Name: 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene
• PubChem CID: 123220371
• Molecular Formula: C74H52
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.41
• IUPAC Name: 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3c4cc(-c5ccccc5)ccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccc7ccccc7c6)c6ccccc6c5cc34)ccc21
• InChI: InChI=1S/C74H52/c1-73(2)66-30-18-16-27-55(66)60-41-51(35-38-67(60)73)70-61-40-49(45-19-7-5-8-20-45)33-37-58(61)69(52-34-36-56-54-26-15-17-29-65(54)74(3,4)68(56)42-52)64-44-62-59(43-63(64)70)53-25-13-14-28-57(53)72(71(62)47-22-9-6-10-23-47)50-32-31-46-21-11-12-24-48(46)39-50/h5-44H,1-4H3
• InChIKey: RQZLOBXJUOGBRN-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene?

The IUPAC name of 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene (CID 123220371) is 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene.

What is the SMILES notation for 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene?

The canonical SMILES for 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene is CC1(C)c2ccccc2-c2cc(-c3c4cc(-c5ccccc5)ccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(-c6ccccc6)c(-c6ccc7ccccc7c6)c6ccccc6c5cc34)ccc21.

What is the InChIKey of 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene?

The InChIKey is RQZLOBXJUOGBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H52/c1-73(2)66-30-18-16-27-55(66)60-41-51(35-38-67(60)73)70-61-40-49(45-19-7-5-8-20-45)33-37-58(61)69(52-34-36-56-54-26-15-17-29-65(54)74(3,4)68(56)42-52)64-44-62-59(43-63(64)70)53-25-13-14-28-57(53)72(71(62)47-22-9-6-10-23-47)50-32-31-46-21-11-12-24-48(46)39-50/h5-44H,1-4H3.

What are the key properties of 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene?

8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene has a molecular weight of 941.23 g/mol, XLogP of 20.40, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(9,9-dimethylfluoren-2-yl)-13-(9,9-dimethylfluoren-3-yl)-5-naphthalen-2-yl-6,11-diphenylbenzo[a]tetracene is sourced from PubChem (CID 123220371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).