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

C62H37N3O — CID 121340643

IUPAC5-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
SMILESc1ccc(-c2cc(-n3c4ccc(-c5ccc6ccccc6c5)cc4c4cc5c6ccccc6c6cc(-c7ccc8c(c7)oc7ccccc78)ccc6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C62H37N3O/c1-3-14-39(15-4-1)56-37-61(64-62(63-56)40-16-5-2-6-17-40)65-57-30-27-44(42-24-23-38-13-7-8-18-41(38)31-42)33-54(57)55-35-52-47-20-10-9-19-46(47)51-32-43(25-28-48(51)53(52)36-58(55)65)45-26-29-50-49-21-11-12-22-59(49)66-60(50)34-45/h1-37H
InChIKeyCJTGAVFUFMXOGL-UHFFFAOYSA-N
MW840.00 g/mol
LogP16.75
Rot. Bonds5

About 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

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 (PubChem CID 121340643) has the molecular formula C62H37N3O and a molecular weight of 840.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID121340643
Molecular FormulaC62H37N3O
Molecular Weight840.00 g/mol
Exact Mass839.29
IUPAC Name5-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
SMILESc1ccc(-c2cc(-n3c4ccc(-c5ccc6ccccc6c5)cc4c4cc5c6ccccc6c6cc(-c7ccc8c(c7)oc7ccccc78)ccc6c5cc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C62H37N3O/c1-3-14-39(15-4-1)56-37-61(64-62(63-56)40-16-5-2-6-17-40)65-57-30-27-44(42-24-23-38-13-7-8-18-41(38)31-42)33-54(57)55-35-52-47-20-10-9-19-46(47)51-32-43(25-28-48(51)53(52)36-58(55)65)45-26-29-50-49-21-11-12-22-59(49)66-60(50)34-45/h1-37H
InChIKeyCJTGAVFUFMXOGL-UHFFFAOYSA-N
XLogP16.75
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.00
LogP ≤ 516.75
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

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
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
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
5-(9,9-dimethylfluoren-2-yl)-23-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)-19-phenyl-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 121340588
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(4-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 171583004
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
2-dibenzofuran-3-yl-4-[4-(4-naphthalen-2-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 139571676
3-(4-carbazol-9-yl-6-phenylpyrimidin-2-yl)-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 146572869
23-(2,6-diphenyl-4-pyridinyl)-10-naphthalen-2-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 121340489
4-(3-dibenzofuran-3-yl-5-naphthalen-2-ylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171583452
2-dibenzofuran-3-yl-4-(3-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-n3c4ccc(-c5ccc6ccccc6c5)cc4c4cc5c6ccccc6c6cc(-c7ccc8c(c7)oc7ccccc78)ccc6c5cc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is CJTGAVFUFMXOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3O/c1-3-14-39(15-4-1)56-37-61(64-62(63-56)40-16-5-2-6-17-40)65-57-30-27-44(42-24-23-38-13-7-8-18-41(38)31-42)33-54(57)55-35-52-47-20-10-9-19-46(47)51-32-43(25-28-48(51)53(52)36-58(55)65)45-26-29-50-49-21-11-12-22-59(49)66-60(50)34-45/h1-37H.
What are the key properties of 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?
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 has a molecular weight of 840.00 g/mol, XLogP of 16.75, 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-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 is sourced from PubChem (CID 121340643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).