11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

C58H35N3O — CID 121340496

IUPAC11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5c5ccccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H35N3O/c1-4-14-36(15-5-1)39-25-28-53-49(31-39)50-33-47-46-30-40(41-26-29-56-51(32-41)45-22-12-13-23-55(45)62-56)24-27-44(46)42-20-10-11-21-43(42)48(47)34-54(50)61(53)57-35-52(37-16-6-2-7-17-37)59-58(60-57)38-18-8-3-9-19-38/h1-35H
InChIKeyBNMPFEGKCWYACE-UHFFFAOYSA-N
MW789.94 g/mol
LogP15.60
Rot. Bonds5

About 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene

11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340496) has the molecular formula C58H35N3O and a molecular weight of 789.94 g/mol. Its IUPAC name is 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
PubChem CID121340496
Molecular FormulaC58H35N3O
Molecular Weight789.94 g/mol
Exact Mass789.28
IUPAC Name11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene
SMILESc1ccc(-c2ccc3c(c2)c2cc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5c5ccccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H35N3O/c1-4-14-36(15-5-1)39-25-28-53-49(31-39)50-33-47-46-30-40(41-26-29-56-51(32-41)45-22-12-13-23-55(45)62-56)24-27-44(46)42-20-10-11-21-43(42)48(47)34-54(50)61(53)57-35-52(37-16-6-2-7-17-37)59-58(60-57)38-18-8-3-9-19-38/h1-35H
InChIKeyBNMPFEGKCWYACE-UHFFFAOYSA-N
XLogP15.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene with MolForge

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Related Compounds

5-dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-(4-methylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340735
5-dibenzofuran-3-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-naphthalen-2-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340643
23-(2,6-diphenylpyrimidin-4-yl)-19-(4-methylphenyl)-5-naphthalen-2-yl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 121340736
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 70659228
11-[6-dibenzofuran-3-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole
CID 118154475
3-dibenzofuran-2-yl-9-(4,6-diphenylpyrimidin-2-yl)-6-phenylcarbazole
CID 163626219
9-[6-[3-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]carbazole
CID 171051214
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
3,6-di(dibenzofuran-2-yl)-9-[3-[3,6-di(dibenzofuran-2-yl)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 152589988
5-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(4-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
CID 170542537
9-(4-dibenzofuran-2-ylphenyl)-3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole;9-(4-dibenzofuran-2-ylphenyl)-3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 159961245
9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-3-phenylcarbazole
CID 154978544

Frequently Asked Questions

What is the IUPAC name of 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene (CID 121340496) is 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene is c1ccc(-c2ccc3c(c2)c2cc4c5cc(-c6ccc7oc8ccccc8c7c6)ccc5c5ccccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
The InChIKey is BNMPFEGKCWYACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O/c1-4-14-36(15-5-1)39-25-28-53-49(31-39)50-33-47-46-30-40(41-26-29-56-51(32-41)45-22-12-13-23-55(45)62-56)24-27-44(46)42-20-10-11-21-43(42)48(47)34-54(50)61(53)57-35-52(37-16-6-2-7-17-37)59-58(60-57)38-18-8-3-9-19-38/h1-35H.
What are the key properties of 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene?
11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene has a molecular weight of 789.94 g/mol, XLogP of 15.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-dibenzofuran-2-yl-23-(2,6-diphenylpyrimidin-4-yl)-19-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8(13),9,11,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).