3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole

C78H50Br2N8 — CID 157457709

About 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole

3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 157457709) has the molecular formula C78H50Br2N8 and a molecular weight of 1259.12 g/mol. Its IUPAC name is 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole
• PubChem CID: 157457709
• Molecular Formula: C78H50Br2N8
• Molecular Weight: 1259.12 g/mol
• Exact Mass: 1256.25
• IUPAC Name: 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole
• SMILES: Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccccc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cc(-c8ccccn8)nc(-c8ccccc8)n7)cc6)ccc4n5-c4ccccc4)cc3)cc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C60H39N7.C18H11Br2N/c1-4-14-44(15-5-1)59-63-53(38-55(65-59)51-20-10-12-34-61-51)42-26-22-40(23-27-42)46-30-32-57-49(36-46)50-37-47(31-33-58(50)67(57)48-18-8-3-9-19-48)41-24-28-43(29-25-41)54-39-56(52-21-11-13-35-62-52)66-60(64-54)45-16-6-2-7-17-45;19-12-6-8-17-15(10-12)16-11-13(20)7-9-18(16)21(17)14-4-2-1-3-5-14/h1-39H;1-11H
• InChIKey: BTOCSVYXAHZJTN-UHFFFAOYSA-N
• XLogP: 20.80
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.12
LogP ≤ 5	20.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole?

The IUPAC name of 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole (CID 157457709) is 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole.

What is the SMILES notation for 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole?

The canonical SMILES for 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole is Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccccc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7cc(-c8ccccn8)nc(-c8ccccc8)n7)cc6)ccc4n5-c4ccccc4)cc3)cc(-c3ccccn3)n2)cc1.

What is the InChIKey of 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole?

The InChIKey is BTOCSVYXAHZJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N7.C18H11Br2N/c1-4-14-44(15-5-1)59-63-53(38-55(65-59)51-20-10-12-34-61-51)42-26-22-40(23-27-42)46-30-32-57-49(36-46)50-37-47(31-33-58(50)67(57)48-18-8-3-9-19-48)41-24-28-43(29-25-41)54-39-56(52-21-11-13-35-62-52)66-60(64-54)45-16-6-2-7-17-45;19-12-6-8-17-15(10-12)16-11-13(20)7-9-18(16)21(17)14-4-2-1-3-5-14/h1-39H;1-11H.

What are the key properties of 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole?

3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 1259.12 g/mol, XLogP of 20.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dibromo-9-phenylcarbazole;9-phenyl-3,6-bis[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 157457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).