2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline

C85H82N2 — CID 90394830

About 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline

2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline (PubChem CID 90394830) has the molecular formula C85H82N2 and a molecular weight of 1131.60 g/mol. Its IUPAC name is 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline.

Molecular Properties

• Compound Name: 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
• PubChem CID: 90394830
• Molecular Formula: C85H82N2
• Molecular Weight: 1131.60 g/mol
• Exact Mass: 1130.65
• IUPAC Name: 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
• SMILES: CCCCCCC1(CCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc(/C=C/c6ccc7ccccc7n6)c(-c6ccccc6)cc5/C=C/c5ccc6ccccc6n5)ccc3-4)cc21
• InChI: InChI=1S/C85H82N2/c1-5-9-13-25-53-85(52-24-10-6-2)78-56-64(60-26-16-14-17-27-60)38-46-72(78)73-47-39-66(58-80(73)85)65-40-48-74-75-49-41-69(59-81(75)84(50-11-7-3,51-12-8-4)79(74)57-65)77-55-67(36-44-70-42-34-62-30-20-22-32-82(62)86-70)76(61-28-18-15-19-29-61)54-68(77)37-45-71-43-35-63-31-21-23-33-83(63)87-71/h14-23,26-49,54-59H,5-13,24-25,50-53H2,1-4H3/b44-36+,45-37+
• InChIKey: IHOIMYRSLGTHFM-KJFMHIMISA-N
• XLogP: 24.26
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.60
LogP ≤ 5	24.26
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 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline?

The IUPAC name of 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline (CID 90394830) is 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline.

What is the SMILES notation for 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline?

The canonical SMILES for 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline is CCCCCCC1(CCCCC)c2cc(-c3ccccc3)ccc2-c2ccc(-c3ccc4c(c3)C(CCCC)(CCCC)c3cc(-c5cc(/C=C/c6ccc7ccccc7n6)c(-c6ccccc6)cc5/C=C/c5ccc6ccccc6n5)ccc3-4)cc21.

What is the InChIKey of 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline?

The InChIKey is IHOIMYRSLGTHFM-KJFMHIMISA-N. The full InChI is InChI=1S/C85H82N2/c1-5-9-13-25-53-85(52-24-10-6-2)78-56-64(60-26-16-14-17-27-60)38-46-72(78)73-47-39-66(58-80(73)85)65-40-48-74-75-49-41-69(59-81(75)84(50-11-7-3,51-12-8-4)79(74)57-65)77-55-67(36-44-70-42-34-62-30-20-22-32-82(62)86-70)76(61-28-18-15-19-29-61)54-68(77)37-45-71-43-35-63-31-21-23-33-83(63)87-71/h14-23,26-49,54-59H,5-13,24-25,50-53H2,1-4H3/b44-36+,45-37+.

What are the key properties of 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline?

2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline has a molecular weight of 1131.60 g/mol, XLogP of 24.26, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline is sourced from PubChem (CID 90394830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).