4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran

C78H72O2 — CID 146343345

About 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran

4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran (PubChem CID 146343345) has the molecular formula C78H72O2 and a molecular weight of 1041.43 g/mol. Its IUPAC name is 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran.

Molecular Properties

• Compound Name: 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran
• PubChem CID: 146343345
• Molecular Formula: C78H72O2
• Molecular Weight: 1041.43 g/mol
• Exact Mass: 1040.55
• IUPAC Name: 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran
• SMILES: CCCCCCCCC1(CCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1c(cc(-c2cccc5c2oc2ccccc25)c2ccccc12)C4(C)C)C(C)(C)c1cc(-c2cccc4c2oc2ccccc24)c2ccccc2c1-3
• InChI: InChI=1S/C78H72O2/c1-7-9-11-13-15-25-41-78(40-24-14-12-10-8-2)66-46-62-64(76(3,4)68-42-58(48-28-16-18-32-52(48)72(62)68)56-36-26-34-54-50-30-20-22-38-70(50)79-74(54)56)44-60(66)61-45-65-63(47-67(61)78)73-53-33-19-17-29-49(53)59(43-69(73)77(65,5)6)57-37-27-35-55-51-31-21-23-39-71(51)80-75(55)57/h16-23,26-39,42-47H,7-15,24-25,40-41H2,1-6H3
• InChIKey: ROUHARDIFVQUHM-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.43
LogP ≤ 5	23.12
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 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran?

The IUPAC name of 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran (CID 146343345) is 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran.

What is the SMILES notation for 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran?

The canonical SMILES for 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran is CCCCCCCCC1(CCCCCCC)c2cc3c(cc2-c2cc4c(cc21)-c1c(cc(-c2cccc5c2oc2ccccc25)c2ccccc12)C4(C)C)C(C)(C)c1cc(-c2cccc4c2oc2ccccc24)c2ccccc2c1-3.

What is the InChIKey of 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran?

The InChIKey is ROUHARDIFVQUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72O2/c1-7-9-11-13-15-25-41-78(40-24-14-12-10-8-2)66-46-62-64(76(3,4)68-42-58(48-28-16-18-32-52(48)72(62)68)56-36-26-34-54-50-30-20-22-38-70(50)79-74(54)56)44-60(66)61-45-65-63(47-67(61)78)73-53-33-19-17-29-49(53)59(43-69(73)77(65,5)6)57-37-27-35-55-51-31-21-23-39-71(51)80-75(55)57/h16-23,26-39,42-47H,7-15,24-25,40-41H2,1-6H3.

What are the key properties of 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran?

4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran has a molecular weight of 1041.43 g/mol, XLogP of 23.12, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(30-dibenzofuran-4-yl-19-heptyl-5,5,33,33-tetramethyl-19-octyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl)dibenzofuran is sourced from PubChem (CID 146343345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).