3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine

C79H91NO4 — CID 89274056

About 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine

3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine (PubChem CID 89274056) has the molecular formula C79H91NO4 and a molecular weight of 1118.60 g/mol. Its IUPAC name is 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine.

Molecular Properties

• Compound Name: 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine
• PubChem CID: 89274056
• Molecular Formula: C79H91NO4
• Molecular Weight: 1118.60 g/mol
• Exact Mass: 1117.69
• IUPAC Name: 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine
• SMILES: C=C/C=C\CCCOc1cc2c(cc1C)oc1cc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)Oc5cc(C)ccc5N6c5ccc(CCCC)cc5)ccc3-4)c(OCCC/C=C\C=C)cc12
• InChI: InChI=1S/C79H91NO4/c1-8-13-18-22-24-28-45-79(46-29-25-23-19-14-9-2)69-51-60(61-38-44-72-78(53-61)84-77-49-57(6)33-43-71(77)80(72)63-39-34-59(35-40-63)32-17-12-5)36-41-64(69)65-42-37-62(52-70(65)79)66-54-76-68(56-74(66)82-48-31-27-21-16-11-4)67-55-73(58(7)50-75(67)83-76)81-47-30-26-20-15-10-3/h10-11,15-16,20-21,33-44,49-56H,3-4,8-9,12-14,17-19,22-32,45-48H2,1-2,5-7H3/b20-15-,21-16-
• InChIKey: OPVIJKOZZBGPSP-DRXLFAFDSA-N
• XLogP: 24.03
• TPSA: 44.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.60
LogP ≤ 5	24.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine?

The IUPAC name of 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine (CID 89274056) is 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine.

What is the SMILES notation for 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine?

The canonical SMILES for 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine is C=C/C=C\CCCOc1cc2c(cc1C)oc1cc(-c3ccc4c(c3)C(CCCCCCCC)(CCCCCCCC)c3cc(-c5ccc6c(c5)Oc5cc(C)ccc5N6c5ccc(CCCC)cc5)ccc3-4)c(OCCC/C=C\C=C)cc12.

What is the InChIKey of 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine?

The InChIKey is OPVIJKOZZBGPSP-DRXLFAFDSA-N. The full InChI is InChI=1S/C79H91NO4/c1-8-13-18-22-24-28-45-79(46-29-25-23-19-14-9-2)69-51-60(61-38-44-72-78(53-61)84-77-49-57(6)33-43-71(77)80(72)63-39-34-59(35-40-63)32-17-12-5)36-41-64(69)65-42-37-62(52-70(65)79)66-54-76-68(56-74(66)82-48-31-27-21-16-11-4)67-55-73(58(7)50-75(67)83-76)81-47-30-26-20-15-10-3/h10-11,15-16,20-21,33-44,49-56H,3-4,8-9,12-14,17-19,22-32,45-48H2,1-2,5-7H3/b20-15-,21-16-.

What are the key properties of 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine?

3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine has a molecular weight of 1118.60 g/mol, XLogP of 24.03, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2,8-bis[(4Z)-hepta-4,6-dienoxy]-7-methyldibenzofuran-3-yl]-9,9-dioctylfluoren-2-yl]-10-(4-butylphenyl)-7-methylphenoxazine is sourced from PubChem (CID 89274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).