1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline

C74H69FN2 — CID 157065072

About 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline

1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline (PubChem CID 157065072) has the molecular formula C74H69FN2 and a molecular weight of 1005.38 g/mol. Its IUPAC name is 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline
• PubChem CID: 157065072
• Molecular Formula: C74H69FN2
• Molecular Weight: 1005.38 g/mol
• Exact Mass: 1004.54
• IUPAC Name: 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1)c1ccc(-c2cc(-c3ccccn3)ccc2F)cc1
• InChI: InChI=1S/C74H69FN2/c1-3-5-7-9-11-20-44-73(45-21-12-10-8-6-4-2)66-30-17-15-28-61(66)64-51-69-65(50-68(64)73)62-29-16-18-31-67(62)74(69,59-40-35-54(36-41-59)63-49-56(37-42-70(63)75)71-32-19-22-46-76-71)58-38-33-52(34-39-58)55-25-23-26-57(48-55)72-60-27-14-13-24-53(60)43-47-77-72/h13-19,22-43,46-51H,3-12,20-21,44-45H2,1-2H3
• InChIKey: JHQJECXKHKWUOJ-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.38
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline?

The IUPAC name of 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline (CID 157065072) is 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline.

What is the SMILES notation for 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline?

The canonical SMILES for 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2cc3c(cc21)-c1ccccc1C3(c1ccc(-c2cccc(-c3nccc4ccccc34)c2)cc1)c1ccc(-c2cc(-c3ccccn3)ccc2F)cc1.

What is the InChIKey of 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline?

The InChIKey is JHQJECXKHKWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H69FN2/c1-3-5-7-9-11-20-44-73(45-21-12-10-8-6-4-2)66-30-17-15-28-61(66)64-51-69-65(50-68(64)73)62-29-16-18-31-67(62)74(69,59-40-35-54(36-41-59)63-49-56(37-42-70(63)75)71-32-19-22-46-76-71)58-38-33-52(34-39-58)55-25-23-26-57(48-55)72-60-27-14-13-24-53(60)43-47-77-72/h13-19,22-43,46-51H,3-12,20-21,44-45H2,1-2H3.

What are the key properties of 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline?

1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline has a molecular weight of 1005.38 g/mol, XLogP of 20.57, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[6-[4-(2-fluoro-5-pyridin-2-ylphenyl)phenyl]-12,12-dioctylindeno[1,2-b]fluoren-6-yl]phenyl]phenyl]isoquinoline is sourced from PubChem (CID 157065072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).