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

C59H37N3O — CID 121340735

IUPAC5-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
SMILESCc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6ccc7c(c6)oc6ccccc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H37N3O/c1-36-20-22-37(23-21-36)40-26-29-54-51(31-40)52-33-49-44-17-9-8-16-43(44)48-30-41(42-25-28-47-46-18-10-11-19-56(46)63-57(47)32-42)24-27-45(48)50(49)34-55(52)62(54)58-35-53(38-12-4-2-5-13-38)60-59(61-58)39-14-6-3-7-15-39/h2-35H,1H3
InChIKeyMKQARSMRQUTGRJ-UHFFFAOYSA-N
MW803.97 g/mol
LogP15.91
Rot. Bonds5

About 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

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 (PubChem CID 121340735) has the molecular formula C59H37N3O and a molecular weight of 803.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID121340735
Molecular FormulaC59H37N3O
Molecular Weight803.97 g/mol
Exact Mass803.29
IUPAC Name5-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
SMILESCc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6ccc7c(c6)oc6ccccc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H37N3O/c1-36-20-22-37(23-21-36)40-26-29-54-51(31-40)52-33-49-44-17-9-8-16-43(44)48-30-41(42-25-28-47-46-18-10-11-19-56(46)63-57(47)32-42)24-27-45(48)50(49)34-55(52)62(54)58-35-53(38-12-4-2-5-13-38)60-59(61-58)39-14-6-3-7-15-39/h2-35H,1H3
InChIKeyMKQARSMRQUTGRJ-UHFFFAOYSA-N
XLogP15.91
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.97
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
11-[6-dibenzofuran-3-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-5-phenylindolo[3,2-b]carbazole
CID 118154475
3-dibenzofuran-3-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 164954379
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
9-[2-phenyl-6-[3-(14-phenyl-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]pyrimidin-4-yl]carbazole
CID 167167232
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
9-[4-dibenzofuran-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-methylphenyl)carbazole
CID 155232494
2-[9-(2,6-diphenylpyrimidin-4-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511179
3-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 70659228
2-(10-dibenzofuran-3-yltriphenylen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166925810

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6ccc7c(c6)oc6ccccc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is MKQARSMRQUTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O/c1-36-20-22-37(23-21-36)40-26-29-54-51(31-40)52-33-49-44-17-9-8-16-43(44)48-30-41(42-25-28-47-46-18-10-11-19-56(46)63-57(47)32-42)24-27-45(48)50(49)34-55(52)62(54)58-35-53(38-12-4-2-5-13-38)60-59(61-58)39-14-6-3-7-15-39/h2-35H,1H3.
What are the key properties of 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?
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 has a molecular weight of 803.97 g/mol, XLogP of 15.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121340735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).