4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole

C42H28N4 — CID 162484029

IUPAC4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole
SMILESc1ccc(-c2cc(-c3cccc4c3-n3c(nc5ccccc53)C4(c3ccccc3)c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H28N4/c1-5-16-29(17-6-1)36-28-37(44-40(43-36)30-18-7-2-8-19-30)33-24-15-25-34-39(33)46-38-27-14-13-26-35(38)45-41(46)42(34,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-28H
InChIKeyYZCULGHGJXPOLW-UHFFFAOYSA-N
MW588.71 g/mol
LogP9.51
Rot. Bonds5

About 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole

4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole (PubChem CID 162484029) has the molecular formula C42H28N4 and a molecular weight of 588.71 g/mol. Its IUPAC name is 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole
PubChem CID162484029
Molecular FormulaC42H28N4
Molecular Weight588.71 g/mol
Exact Mass588.23
IUPAC Name4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole
SMILESc1ccc(-c2cc(-c3cccc4c3-n3c(nc5ccccc53)C4(c3ccccc3)c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H28N4/c1-5-16-29(17-6-1)36-28-37(44-40(43-36)30-18-7-2-8-19-30)33-24-15-25-34-39(33)46-38-27-14-13-26-35(38)45-41(46)42(34,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-28H
InChIKeyYZCULGHGJXPOLW-UHFFFAOYSA-N
XLogP9.51
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

14-[4-[6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 146390263
2,4-diphenyl-6-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 130375062
13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 145273129
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608
4'-(4-phenylbenzo[h]quinazolin-2-yl)spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 162484190
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole
CID 142606942
4-(11,11-diphenylbenzo[a]fluoren-6-yl)-2,6-diphenylpyrimidine
CID 165152262
2-[2-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 146367918
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]pyrimidine
CID 130375074
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 157413794
4-[2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 155767757

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole?
The IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole (CID 162484029) is 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole.
What is the SMILES notation for 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole?
The canonical SMILES for 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole is c1ccc(-c2cc(-c3cccc4c3-n3c(nc5ccccc53)C4(c3ccccc3)c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole?
The InChIKey is YZCULGHGJXPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4/c1-5-16-29(17-6-1)36-28-37(44-40(43-36)30-18-7-2-8-19-30)33-24-15-25-34-39(33)46-38-27-14-13-26-35(38)45-41(46)42(34,31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-28H.
What are the key properties of 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole?
4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole has a molecular weight of 588.71 g/mol, XLogP of 9.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylpyrimidin-4-yl)-11,11-diphenylindolo[1,2-a]benzimidazole is sourced from PubChem (CID 162484029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).