10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

C61H40N4O — CID 134223705

IUPAC10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccccc3)oc3ccccc35)cc2-c2cc3c4ccccc4n(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21
InChIInChI=1S/C61H40N4O/c1-61(2)50-28-26-39(40-27-29-54-46(31-40)48-33-49-43-23-13-15-25-57(43)66-58(49)36-56(48)64(54)41-20-10-5-11-21-41)30-44(50)45-32-47-42-22-12-14-24-53(42)65(55(47)34-51(45)61)59-35-52(37-16-6-3-7-17-37)62-60(63-59)38-18-8-4-9-19-38/h3-36H,1-2H3
InChIKeyGZBDJMUZDBHLHV-UHFFFAOYSA-N
MW845.02 g/mol
LogP15.88
Rot. Bonds5

About 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole

10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 134223705) has the molecular formula C61H40N4O and a molecular weight of 845.02 g/mol. Its IUPAC name is 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
PubChem CID134223705
Molecular FormulaC61H40N4O
Molecular Weight845.02 g/mol
Exact Mass844.32
IUPAC Name10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
SMILESCC1(C)c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccccc3)oc3ccccc35)cc2-c2cc3c4ccccc4n(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21
InChIInChI=1S/C61H40N4O/c1-61(2)50-28-26-39(40-27-29-54-46(31-40)48-33-49-43-23-13-15-25-57(43)66-58(49)36-56(48)64(54)41-20-10-5-11-21-41)30-44(50)45-32-47-42-22-12-14-24-53(42)65(55(47)34-51(45)61)59-35-52(37-16-6-3-7-17-37)62-60(63-59)38-18-8-4-9-19-38/h3-36H,1-2H3
InChIKeyGZBDJMUZDBHLHV-UHFFFAOYSA-N
XLogP15.88
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.02
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223360
2-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223524
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223673
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-10-yl)-7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223402
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(2,6-diphenylpyrimidin-4-yl)-[1]benzofuro[2,3-b]carbazole;10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(4,6-diphenylpyrimidin-2-yl)-[1]benzofuro[2,3-b]carbazole;10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole;10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-2-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]carbazole
CID 160711952
23-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20(25),21,23,26-dodecaene;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,15-dimethyl-19-phenyl-11-oxa-19-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20,22,24,26-dodecaene
CID 161294064
2-[5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole;2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 159355535
7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 158381468
15-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-19,19-dimethyl-11-oxa-15-azaheptacyclo[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 121459492
9-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223723
9-[2-dibenzofuran-2-yl-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole;5-(4-dibenzofuran-2-yl-6-phenylpyrimidin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole;11-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 161410488
10-[7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223734

Frequently Asked Questions

What is the IUPAC name of 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 134223705) is 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is CC1(C)c2ccc(-c3ccc4c(c3)c3cc5c(cc3n4-c3ccccc3)oc3ccccc35)cc2-c2cc3c4ccccc4n(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3cc21.
What is the InChIKey of 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The InChIKey is GZBDJMUZDBHLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N4O/c1-61(2)50-28-26-39(40-27-29-54-46(31-40)48-33-49-43-23-13-15-25-57(43)66-58(49)36-56(48)64(54)41-20-10-5-11-21-41)30-44(50)45-32-47-42-22-12-14-24-53(42)65(55(47)34-51(45)61)59-35-52(37-16-6-3-7-17-37)62-60(63-59)38-18-8-4-9-19-38/h3-36H,1-2H3.
What are the key properties of 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?
10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole has a molecular weight of 845.02 g/mol, XLogP of 15.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethylindeno[2,1-b]carbazol-10-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 134223705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).