9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole

C60H39N5 — CID 59629753

About 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole

9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole (PubChem CID 59629753) has the molecular formula C60H39N5 and a molecular weight of 830.01 g/mol. Its IUPAC name is 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole
• PubChem CID: 59629753
• Molecular Formula: C60H39N5
• Molecular Weight: 830.01 g/mol
• Exact Mass: 829.32
• IUPAC Name: 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole
• SMILES: C=Cc1cccc2c1c1ccccc1n2-c1cccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)c1
• InChI: InChI=1S/C60H39N5/c1-2-39-17-16-34-58-59(39)50-28-7-12-33-57(50)65(58)45-23-15-20-42(37-45)60-61-51(40-18-13-21-43(35-40)63-53-29-8-3-24-46(53)47-25-4-9-30-54(47)63)38-52(62-60)41-19-14-22-44(36-41)64-55-31-10-5-26-48(55)49-27-6-11-32-56(49)64/h2-38H,1H2
• InChIKey: LSDLMHYVFGKPDY-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.01
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole?

The IUPAC name of 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole (CID 59629753) is 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole.

What is the SMILES notation for 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole?

The canonical SMILES for 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole is C=Cc1cccc2c1c1ccccc1n2-c1cccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)c1.

What is the InChIKey of 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole?

The InChIKey is LSDLMHYVFGKPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5/c1-2-39-17-16-34-58-59(39)50-28-7-12-33-57(50)65(58)45-23-15-20-42(37-45)60-61-51(40-18-13-21-43(35-40)63-53-29-8-3-24-46(53)47-25-4-9-30-54(47)63)38-52(62-60)41-19-14-22-44(36-41)64-55-31-10-5-26-48(55)49-27-6-11-32-56(49)64/h2-38H,1H2.

What are the key properties of 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole?

9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole has a molecular weight of 830.01 g/mol, XLogP of 15.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4,6-bis(3-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]-4-ethenylcarbazole is sourced from PubChem (CID 59629753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).