2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole

C59H42N4 — CID 139456049

About 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole

2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole (PubChem CID 139456049) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
• PubChem CID: 139456049
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
• SMILES: CC1C=c2c(n(-c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c23)=CC1
• InChI: InChI=1S/C59H42N4/c1-39-30-33-55-51(34-39)58-48(44-21-13-22-45(35-44)53-38-52(40-16-5-2-6-17-40)60-59(61-53)41-18-7-3-8-19-41)27-15-29-56(58)63(55)47-25-14-20-42(36-47)43-31-32-50-49-26-11-12-28-54(49)62(57(50)37-43)46-23-9-4-10-24-46/h2-29,31-39H,30H2,1H3
• InChIKey: KMDKGXJFCSOFPO-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?

The IUPAC name of 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole (CID 139456049) is 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole.

What is the SMILES notation for 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?

The canonical SMILES for 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole is CC1C=c2c(n(-c3cccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)c3)c3cccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c23)=CC1.

What is the InChIKey of 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?

The InChIKey is KMDKGXJFCSOFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N4/c1-39-30-33-55-51(34-39)58-48(44-21-13-22-45(35-44)53-38-52(40-16-5-2-6-17-40)60-59(61-53)41-18-7-3-8-19-41)27-15-29-56(58)63(55)47-25-14-20-42(36-47)43-31-32-50-49-26-11-12-28-54(49)62(57(50)37-43)46-23-9-4-10-24-46/h2-29,31-39H,30H2,1H3.

What are the key properties of 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole?

2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole has a molecular weight of 807.01 g/mol, XLogP of 13.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-methyl-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 139456049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).