6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine

C83H51BrN6 — CID 147260462

About 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine

6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine (PubChem CID 147260462) has the molecular formula C83H51BrN6 and a molecular weight of 1212.27 g/mol. Its IUPAC name is 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine.

Molecular Properties

• Compound Name: 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine
• PubChem CID: 147260462
• Molecular Formula: C83H51BrN6
• Molecular Weight: 1212.27 g/mol
• Exact Mass: 1210.34
• IUPAC Name: 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine
• SMILES: Brc1ccc2c(c1)-c1c(nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc54)cc3)nc1-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)cc1)C2
• InChI: InChI=1S/C83H51BrN6/c84-58-36-27-57-47-72-81(69(57)50-58)82(51-28-37-61(38-29-51)87-75-25-13-9-21-65(75)70-45-53(34-43-77(70)87)55-32-41-67-63-19-7-11-23-73(63)89(79(67)48-55)59-15-3-1-4-16-59)86-83(85-72)52-30-39-62(40-31-52)88-76-26-14-10-22-66(76)71-46-54(35-44-78(71)88)56-33-42-68-64-20-8-12-24-74(64)90(80(68)49-56)60-17-5-2-6-18-60/h1-46,48-50H,47H2
• InChIKey: COLMDBXCJULORO-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.27
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine?

The IUPAC name of 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine (CID 147260462) is 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine.

What is the SMILES notation for 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine?

The canonical SMILES for 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine is Brc1ccc2c(c1)-c1c(nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c8ccccc8n(-c8ccccc8)c7c6)ccc54)cc3)nc1-c1ccc(-n3c4ccccc4c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)ccc43)cc1)C2.

What is the InChIKey of 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine?

The InChIKey is COLMDBXCJULORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H51BrN6/c84-58-36-27-57-47-72-81(69(57)50-58)82(51-28-37-61(38-29-51)87-75-25-13-9-21-65(75)70-45-53(34-43-77(70)87)55-32-41-67-63-19-7-11-23-73(63)89(79(67)48-55)59-15-3-1-4-16-59)86-83(85-72)52-30-39-62(40-31-52)88-76-26-14-10-22-66(76)71-46-54(35-44-78(71)88)56-33-42-68-64-20-8-12-24-74(64)90(80(68)49-56)60-17-5-2-6-18-60/h1-46,48-50H,47H2.

What are the key properties of 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine?

6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine has a molecular weight of 1212.27 g/mol, XLogP of 21.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2,4-bis[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-9H-indeno[2,1-d]pyrimidine is sourced from PubChem (CID 147260462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).