9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole

C71H46N6 — CID 134598141

About 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole

9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole (PubChem CID 134598141) has the molecular formula C71H46N6 and a molecular weight of 983.19 g/mol. Its IUPAC name is 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole
• PubChem CID: 134598141
• Molecular Formula: C71H46N6
• Molecular Weight: 983.19 g/mol
• Exact Mass: 982.38
• IUPAC Name: 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole
• SMILES: Cc1cc2c(c3ccccc3n2-c2ccccc2)c2c1c1cc(-n3c4ccccc4c4c3ccc3c5cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5n(-c5ccccc5)c34)ccc1n2-c1ccccc1
• InChI: InChI=1S/C71H46N6/c1-45-41-65-68(55-32-18-19-33-60(55)74(65)49-25-11-4-12-26-49)70-66(45)57-43-52(36-39-63(57)77(70)51-29-15-6-16-30-51)75-61-34-20-17-31-54(61)67-64(75)40-37-53-56-42-48(35-38-62(56)76(69(53)67)50-27-13-5-14-28-50)59-44-58(46-21-7-2-8-22-46)72-71(73-59)47-23-9-3-10-24-47/h2-44H,1H3
• InChIKey: GXSFSCBTTRTVBG-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.19
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole?

The IUPAC name of 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole (CID 134598141) is 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole.

What is the SMILES notation for 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole?

The canonical SMILES for 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole is Cc1cc2c(c3ccccc3n2-c2ccccc2)c2c1c1cc(-n3c4ccccc4c4c3ccc3c5cc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)ccc5n(-c5ccccc5)c34)ccc1n2-c1ccccc1.

What is the InChIKey of 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole?

The InChIKey is GXSFSCBTTRTVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N6/c1-45-41-65-68(55-32-18-19-33-60(55)74(65)49-25-11-4-12-26-49)70-66(45)57-43-52(36-39-63(57)77(70)51-29-15-6-16-30-51)75-61-34-20-17-31-54(61)67-64(75)40-37-53-56-42-48(35-38-62(56)76(69(53)67)50-27-13-5-14-28-50)59-44-58(46-21-7-2-8-22-46)72-71(73-59)47-23-9-3-10-24-47/h2-44H,1H3.

What are the key properties of 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole?

9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole has a molecular weight of 983.19 g/mol, XLogP of 18.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-(2,6-diphenylpyrimidin-4-yl)-12-phenylindolo[3,2-c]carbazol-5-yl]-7-methyl-5,12-diphenylindolo[3,2-a]carbazole is sourced from PubChem (CID 134598141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).