4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine

C55H43NO2 — CID 155006796

IUPAC4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine
SMILESCCCCCCCCc1ccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3ccc4c(c3)oc3cc5c6ccccc6c6ccccc6c5cc34)n2)cc1
InChIInChI=1S/C55H43NO2/c1-2-3-4-5-6-7-15-35-24-26-36(27-25-35)50-30-38(39-21-14-22-46-44-20-12-13-23-52(44)58-55(39)46)31-51(56-50)37-28-29-45-49-33-47-42-18-10-8-16-40(42)41-17-9-11-19-43(41)48(47)34-54(49)57-53(45)32-37/h8-14,16-34H,2-7,15H2,1H3
InChIKeyYLNUUHSLHNUOKE-UHFFFAOYSA-N
MW749.95 g/mol
LogP16.24
Rot. Bonds10

About 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine

4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine (PubChem CID 155006796) has the molecular formula C55H43NO2 and a molecular weight of 749.95 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine
PubChem CID155006796
Molecular FormulaC55H43NO2
Molecular Weight749.95 g/mol
Exact Mass749.33
IUPAC Name4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine
SMILESCCCCCCCCc1ccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3ccc4c(c3)oc3cc5c6ccccc6c6ccccc6c5cc34)n2)cc1
InChIInChI=1S/C55H43NO2/c1-2-3-4-5-6-7-15-35-24-26-36(27-25-35)50-30-38(39-21-14-22-46-44-20-12-13-23-52(44)58-55(39)46)31-51(56-50)37-28-29-45-49-33-47-42-18-10-8-16-40(42)41-17-9-11-19-43(41)48(47)34-54(49)57-53(45)32-37/h8-14,16-34H,2-7,15H2,1H3
InChIKeyYLNUUHSLHNUOKE-UHFFFAOYSA-N
XLogP16.24
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine with MolForge

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Related Compounds

7,17-bis(4-octylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 118149834
2-dibenzofuran-4-yl-4-octylpyridine
CID 171576908
4-(4-propylphenyl)dibenzofuran
CID 156827246
6,17-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285670
4-[4-[3-(4-dibenzofuran-4-ylphenyl)propyl]phenyl]dibenzofuran
CID 138462036
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
7,19-di(dibenzofuran-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 149458315
2-dibenzofuran-4-yl-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 129223980
4-[4-(N-[4-[4-(N-(3-dibenzofuran-4-ylphenyl)anilino)-2-methylphenyl]-3-methylphenyl]-4-octylanilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline
CID 158914335
7,16-bis(4-octylphenyl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaene
CID 118285675
4,6-bis(4-dibenzofuran-3-ylphenyl)-2-phenylpyrimidine;4,6-bis(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidine;4-(4-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-4-ylphenyl)-2-phenylpyrimidine;2,4,6-tris(4-dibenzofuran-4-ylphenyl)pyrimidine
CID 162075982

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine?
The IUPAC name of 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine (CID 155006796) is 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine.
What is the SMILES notation for 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine?
The canonical SMILES for 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine is CCCCCCCCc1ccc(-c2cc(-c3cccc4c3oc3ccccc34)cc(-c3ccc4c(c3)oc3cc5c6ccccc6c6ccccc6c5cc34)n2)cc1.
What is the InChIKey of 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine?
The InChIKey is YLNUUHSLHNUOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43NO2/c1-2-3-4-5-6-7-15-35-24-26-36(27-25-35)50-30-38(39-21-14-22-46-44-20-12-13-23-52(44)58-55(39)46)31-51(56-50)37-28-29-45-49-33-47-42-18-10-8-16-40(42)41-17-9-11-19-43(41)48(47)34-54(49)57-53(45)32-37/h8-14,16-34H,2-7,15H2,1H3.
What are the key properties of 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine?
4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine has a molecular weight of 749.95 g/mol, XLogP of 16.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-2-(4-octylphenyl)-6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine is sourced from PubChem (CID 155006796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).