1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene

C67H42 — CID 59217018

About 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene

1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene (PubChem CID 59217018) has the molecular formula C67H42 and a molecular weight of 847.07 g/mol. Its IUPAC name is 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene.

Molecular Properties

• Compound Name: 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
• PubChem CID: 59217018
• Molecular Formula: C67H42
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.33
• IUPAC Name: 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene
• SMILES: CC1(C)c2cc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)ccc2-c2ccc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)cc21
• InChI: InChI=1S/C67H42/c1-67(2)61-37-51(47-13-15-49-35-53(19-17-45(49)33-47)55-27-21-43-11-9-39-5-3-7-41-23-31-59(55)65(43)63(39)41)25-29-57(61)58-30-26-52(38-62(58)67)48-14-16-50-36-54(20-18-46(50)34-48)56-28-22-44-12-10-40-6-4-8-42-24-32-60(56)66(44)64(40)42/h3-38H,1-2H3
• InChIKey: WGKGZIUQPHYUKV-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene?

The IUPAC name of 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene (CID 59217018) is 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene.

What is the SMILES notation for 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene?

The canonical SMILES for 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene is CC1(C)c2cc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)ccc2-c2ccc(-c3ccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)ccc4c3)cc21.

What is the InChIKey of 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene?

The InChIKey is WGKGZIUQPHYUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42/c1-67(2)61-37-51(47-13-15-49-35-53(19-17-45(49)33-47)55-27-21-43-11-9-39-5-3-7-41-23-31-59(55)65(43)63(39)41)25-29-57(61)58-30-26-52(38-62(58)67)48-14-16-50-36-54(20-18-46(50)34-48)56-28-22-44-12-10-40-6-4-8-42-24-32-60(56)66(44)64(40)42/h3-38H,1-2H3.

What are the key properties of 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene?

1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene has a molecular weight of 847.07 g/mol, XLogP of 18.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[9,9-dimethyl-7-(6-pyren-1-ylnaphthalen-2-yl)fluoren-2-yl]naphthalen-2-yl]pyrene is sourced from PubChem (CID 59217018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).