5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

C85H56N6 — CID 121465317

About 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 121465317) has the molecular formula C85H56N6 and a molecular weight of 1161.43 g/mol. Its IUPAC name is 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 121465317
• Molecular Formula: C85H56N6
• Molecular Weight: 1161.43 g/mol
• Exact Mass: 1160.46
• IUPAC Name: 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5cccc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3cc21
• InChI: InChI=1S/C85H56N6/c1-85(2)72-33-16-12-29-62(72)66-50-71-65-32-15-19-36-78(65)91(83(71)51-73(66)85)84-86-74(53-21-6-3-7-22-53)52-75(87-84)58-23-20-28-61(45-58)90-81-43-39-56(54-37-41-79-67(46-54)63-30-13-17-34-76(63)88(79)59-24-8-4-9-25-59)48-69(81)70-49-57(40-44-82(70)90)55-38-42-80-68(47-55)64-31-14-18-35-77(64)89(80)60-26-10-5-11-27-60/h3-52H,1-2H3
• InChIKey: QYOIDSJBTCLJSQ-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.43
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (CID 121465317) is 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)cc(-c5cccc(-n6c7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3cc21.

What is the InChIKey of 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is QYOIDSJBTCLJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H56N6/c1-85(2)72-33-16-12-29-62(72)66-50-71-65-32-15-19-36-78(65)91(83(71)51-73(66)85)84-86-74(53-21-6-3-7-22-53)52-75(87-84)58-23-20-28-61(45-58)90-81-43-39-56(54-37-41-79-67(46-54)63-30-13-17-34-76(63)88(79)59-24-8-4-9-25-59)48-69(81)70-49-57(40-44-82(70)90)55-38-42-80-68(47-55)64-31-14-18-35-77(64)89(80)60-26-10-5-11-27-60/h3-52H,1-2H3.

What are the key properties of 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 1161.43 g/mol, XLogP of 21.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 121465317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).