22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C58H36N6O — CID 129263953

IUPAC22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-c2cc(N3c4ccccc4-c4c(n(-c5cc(-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)c5ccccc45)-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H36N6O/c1-4-19-37(20-5-1)46-35-52(61-57(59-46)39-23-8-3-9-24-39)63-48-31-14-10-26-42(48)54-43-27-11-15-32-49(43)64(55(54)44-28-12-16-33-50(44)63)53-36-47(38-21-6-2-7-22-38)60-58(62-53)45-30-18-29-41-40-25-13-17-34-51(40)65-56(41)45/h1-36H
InChIKeyNVEIRQCUYQAHLE-UHFFFAOYSA-N
MW832.97 g/mol
LogP14.90
Rot. Bonds6

About 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129263953) has the molecular formula C58H36N6O and a molecular weight of 832.97 g/mol. Its IUPAC name is 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

Compound Name22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
PubChem CID129263953
Molecular FormulaC58H36N6O
Molecular Weight832.97 g/mol
Exact Mass832.30
IUPAC Name22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
SMILESc1ccc(-c2cc(N3c4ccccc4-c4c(n(-c5cc(-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)c5ccccc45)-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H36N6O/c1-4-19-37(20-5-1)46-35-52(61-57(59-46)39-23-8-3-9-24-39)63-48-31-14-10-26-42(48)54-43-27-11-15-32-49(43)64(55(54)44-28-12-16-33-50(44)63)53-36-47(38-21-6-2-7-22-38)60-58(62-53)45-30-18-29-41-40-25-13-17-34-51(40)65-56(41)45/h1-36H
InChIKeyNVEIRQCUYQAHLE-UHFFFAOYSA-N
XLogP14.90
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.97
LogP ≤ 514.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene with MolForge

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Related Compounds

3-dibenzofuran-4-yl-9-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 122451711
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole;12-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 159993428
12-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-a]carbazole
CID 138649917
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-5-phenylindolo[3,2-c]carbazole
CID 134168986
12-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[2,3-a]carbazole
CID 90085604
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 174250140
9-[2-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 147508065
1-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-3-phenylcarbazole
CID 142568974
2-dibenzofuran-4-yl-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole;2-(3,5-diphenylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole;5-(2,6-diphenylpyrimidin-4-yl)-2-(2-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 161432773
9-dibenzofuran-4-yl-4-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]carbazole
CID 139556110
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249

Frequently Asked Questions

What is the IUPAC name of 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The IUPAC name of 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129263953) is 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.
What is the SMILES notation for 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The canonical SMILES for 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2cc(N3c4ccccc4-c4c(n(-c5cc(-c6ccccc6)nc(-c6cccc7c6oc6ccccc67)n5)c5ccccc45)-c4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
The InChIKey is NVEIRQCUYQAHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6O/c1-4-19-37(20-5-1)46-35-52(61-57(59-46)39-23-8-3-9-24-39)63-48-31-14-10-26-42(48)54-43-27-11-15-32-49(43)64(55(54)44-28-12-16-33-50(44)63)53-36-47(38-21-6-2-7-22-38)60-58(62-53)45-30-18-29-41-40-25-13-17-34-51(40)65-56(41)45/h1-36H.
What are the key properties of 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?
22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 832.97 g/mol, XLogP of 14.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-8-(2,6-diphenylpyrimidin-4-yl)-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129263953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).