5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole

C59H41N5 — CID 149412485

IUPAC5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C59H41N5/c1-59(2)48-29-17-15-27-43(48)45-35-56-46(34-49(45)59)44-28-16-18-30-54(44)64(56)55-32-31-42(58-61-50(38-19-7-3-8-20-38)36-51(62-58)39-21-9-4-10-22-39)33-47(55)53-37-52(40-23-11-5-12-24-40)60-57(63-53)41-25-13-6-14-26-41/h3-37H,1-2H3
InChIKeyYRNKKZPYTQURML-UHFFFAOYSA-N
MW820.01 g/mol
LogP14.67
Rot. Bonds7

About 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole

5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 149412485) has the molecular formula C59H41N5 and a molecular weight of 820.01 g/mol. Its IUPAC name is 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
PubChem CID149412485
Molecular FormulaC59H41N5
Molecular Weight820.01 g/mol
Exact Mass819.34
IUPAC Name5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C59H41N5/c1-59(2)48-29-17-15-27-43(48)45-35-56-46(34-49(45)59)44-28-16-18-30-54(44)64(56)55-32-31-42(58-61-50(38-19-7-3-8-20-38)36-51(62-58)39-21-9-4-10-22-39)33-47(55)53-37-52(40-23-11-5-12-24-40)60-57(63-53)41-25-13-6-14-26-41/h3-37H,1-2H3
InChIKeyYRNKKZPYTQURML-UHFFFAOYSA-N
XLogP14.67
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3,5-diphenylphenyl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 158211170
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 58059235
15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459494
5-[2-[4-carbazol-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 169014487
15-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 121459489
5-[2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole;12-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-11-phenylindolo[2,3-a]carbazole;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 163634471
11-[4-(2,6-diphenyl-4-pyridinyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;5-[2-(4,6-diphenyl-2-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole;11-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163671898
5-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 134603721
9-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]-3,6-diphenylcarbazole
CID 167237394
5-[3-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole;5-[4-[2,6-bis[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 159514496
2-[4-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162481731
12-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 149347203

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
The IUPAC name of 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole (CID 149412485) is 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole.
What is the SMILES notation for 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
The canonical SMILES for 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
The InChIKey is YRNKKZPYTQURML-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N5/c1-59(2)48-29-17-15-27-43(48)45-35-56-46(34-49(45)59)44-28-16-18-30-54(44)64(56)55-32-31-42(58-61-50(38-19-7-3-8-20-38)36-51(62-58)39-21-9-4-10-22-39)33-47(55)53-37-52(40-23-11-5-12-24-40)60-57(63-53)41-25-13-6-14-26-41/h3-37H,1-2H3.
What are the key properties of 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole?
5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 820.01 g/mol, XLogP of 14.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 149412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).