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

C67H44N4O — CID 134223309

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

10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 134223309) has the molecular formula C67H44N4O and a molecular weight of 921.12 g/mol. Its IUPAC name is 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 134223309
• Molecular Formula: C67H44N4O
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.35
• IUPAC Name: 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)oc5ccccc57)ccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21
• InChI: InChI=1S/C67H44N4O/c1-67(2)56-27-14-12-25-48(56)50-36-53-51-34-44(43-29-31-60-52(35-43)54-37-55-49-26-13-15-28-64(49)72-65(55)40-63(54)70(60)46-22-10-5-11-23-46)30-32-61(51)71(62(53)38-57(50)67)47-24-16-21-45(33-47)59-39-58(41-17-6-3-7-18-41)68-66(69-59)42-19-8-4-9-20-42/h3-40H,1-2H3
• InChIKey: BTMWOYNEECOXIB-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 134223309) is 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)oc5ccccc57)ccc4n(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3cc21.

What is the InChIKey of 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

The InChIKey is BTMWOYNEECOXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N4O/c1-67(2)56-27-14-12-25-48(56)50-36-53-51-34-44(43-29-31-60-52(35-43)54-37-55-49-26-13-15-28-64(49)72-65(55)40-63(54)70(60)46-22-10-5-11-23-46)30-32-61(51)71(62(53)38-57(50)67)47-24-16-21-45(33-47)59-39-58(41-17-6-3-7-18-41)68-66(69-59)42-19-8-4-9-20-42/h3-40H,1-2H3.

What are the key properties of 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole?

10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole has a molecular weight of 921.12 g/mol, XLogP of 17.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 134223309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).