2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole

C38H28N4 — CID 142606942

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)ccc2-n2c1nc1ccccc12
InChIInChI=1S/C38H28N4/c1-38(2)30-23-28(20-21-34(30)42-35-19-10-9-18-31(35)41-37(38)42)27-16-11-17-29(22-27)36-39-32(25-12-5-3-6-13-25)24-33(40-36)26-14-7-4-8-15-26/h3-24H,1-2H3
InChIKeyBDMSQHRTTAKULR-UHFFFAOYSA-N
MW540.67 g/mol
LogP9.12
Rot. Bonds4

About 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole (PubChem CID 142606942) has the molecular formula C38H28N4 and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole
PubChem CID142606942
Molecular FormulaC38H28N4
Molecular Weight540.67 g/mol
Exact Mass540.23
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)ccc2-n2c1nc1ccccc12
InChIInChI=1S/C38H28N4/c1-38(2)30-23-28(20-21-34(30)42-35-19-10-9-18-31(35)41-37(38)42)27-16-11-17-29(22-27)36-39-32(25-12-5-3-6-13-25)24-33(40-36)26-14-7-4-8-15-26/h3-24H,1-2H3
InChIKeyBDMSQHRTTAKULR-UHFFFAOYSA-N
XLogP9.12
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]phenyl]benzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazole
CID 161378320
5,10-bis(3,5-diphenylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 88855514
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11,11-dimethylindolo[1,2-a]benzimidazole
CID 163735351
16-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]
CID 146494975
2-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450777
2-phenyl-1-[4-(3-phenylphenyl)-6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-1,3,5-triazin-2-yl]benzimidazole
CID 171749163
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
9-[3-[3-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]phenyl]carbazole
CID 67678509
5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene;5-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-10-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene;5-[3-[4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 161050587
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-10-phenylacridine
CID 71007166
2'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]spiro[fluorene-9,11'-indolo[1,2-a]benzimidazole]
CID 142607289
4-(4-methylphenyl)-2-[3-(4-methylphenyl)phenyl]-6-phenylpyrimidine
CID 118345386

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole (CID 142606942) is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole is CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)ccc2-n2c1nc1ccccc12.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole?
The InChIKey is BDMSQHRTTAKULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4/c1-38(2)30-23-28(20-21-34(30)42-35-19-10-9-18-31(35)41-37(38)42)27-16-11-17-29(22-27)36-39-32(25-12-5-3-6-13-25)24-33(40-36)26-14-7-4-8-15-26/h3-24H,1-2H3.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole?
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole has a molecular weight of 540.67 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindolo[1,2-a]benzimidazole is sourced from PubChem (CID 142606942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).