9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

C59H42N4 — CID 144785459

About 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 144785459) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
• PubChem CID: 144785459
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
• SMILES: C[C@]12C=CC=CC1c1c(-c3cccc(-n4c5ccccc5c5ccc(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc54)c3)cccc1N2c1ccccc1
• InChI: InChI=1S/C59H42N4/c1-59-35-14-13-30-51(59)57-48(29-17-32-55(57)63(59)46-25-9-4-10-26-46)44-23-16-27-47(37-44)62-54-31-12-11-28-49(54)50-34-33-43(38-56(50)62)42-22-15-24-45(36-42)53-39-52(40-18-5-2-6-19-40)60-58(61-53)41-20-7-3-8-21-41/h2-39,51H,1H3/t51?,59-/m0/s1
• InChIKey: ABBQILPWZSIPOF-QBCSMFMWSA-N
• XLogP: 15.03
• TPSA: 33.95 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	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?

The IUPAC name of 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (CID 144785459) is 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

What is the SMILES notation for 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?

The canonical SMILES for 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is C[C@]12C=CC=CC1c1c(-c3cccc(-n4c5ccccc5c5ccc(-c6cccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)c6)cc54)c3)cccc1N2c1ccccc1.

What is the InChIKey of 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?

The InChIKey is ABBQILPWZSIPOF-QBCSMFMWSA-N. The full InChI is InChI=1S/C59H42N4/c1-59-35-14-13-30-51(59)57-48(29-17-32-55(57)63(59)46-25-9-4-10-26-46)44-23-16-27-47(37-44)62-54-31-12-11-28-49(54)50-34-33-43(38-56(50)62)42-22-15-24-45(36-42)53-39-52(40-18-5-2-6-19-40)60-58(61-53)41-20-7-3-8-21-41/h2-39,51H,1H3/t51?,59-/m0/s1.

What are the key properties of 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?

9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 807.01 g/mol, XLogP of 15.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(8aS)-8a-methyl-9-phenyl-4bH-carbazol-4-yl]phenyl]-2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 144785459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).