3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene

C50H36 — CID 123750058

About 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene

3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene (PubChem CID 123750058) has the molecular formula C50H36 and a molecular weight of 636.84 g/mol. Its IUPAC name is 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene.

Molecular Properties

• Compound Name: 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
• PubChem CID: 123750058
• Molecular Formula: C50H36
• Molecular Weight: 636.84 g/mol
• Exact Mass: 636.28
• IUPAC Name: 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c7ccccc7c7cccc8ccc5c6c87)ccc3-4)ccc21
• InChI: InChI=1S/C50H36/c1-49(2)43-15-8-7-13-36(43)42-26-30(19-25-44(42)49)31-17-20-37-38-21-18-32(28-46(38)50(3,4)45(37)27-31)33-23-24-41-35-12-6-5-11-34(35)39-14-9-10-29-16-22-40(33)48(41)47(29)39/h5-28H,1-4H3
• InChIKey: BSURNLOFSDOZJO-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.84
LogP ≤ 5	13.68
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 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene?

The IUPAC name of 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene (CID 123750058) is 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene.

What is the SMILES notation for 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene?

The canonical SMILES for 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene is CC1(C)c2ccccc2-c2cc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6c7ccccc7c7cccc8ccc5c6c87)ccc3-4)ccc21.

What is the InChIKey of 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene?

The InChIKey is BSURNLOFSDOZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H36/c1-49(2)43-15-8-7-13-36(43)42-26-30(19-25-44(42)49)31-17-20-37-38-21-18-32(28-46(38)50(3,4)45(37)27-31)33-23-24-41-35-12-6-5-11-34(35)39-14-9-10-29-16-22-40(33)48(41)47(29)39/h5-28H,1-4H3.

What are the key properties of 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene?

3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene has a molecular weight of 636.84 g/mol, XLogP of 13.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene is sourced from PubChem (CID 123750058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).