9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole

C43H36N4 — CID 170152619

About 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole

9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole (PubChem CID 170152619) has the molecular formula C43H36N4 and a molecular weight of 608.79 g/mol. Its IUPAC name is 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
• PubChem CID: 170152619
• Molecular Formula: C43H36N4
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.29
• IUPAC Name: 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole
• SMILES: c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4N4C5CC6CC(C5)CC4C6)n3)c2)cc1
• InChI: InChI=1S/C43H36N4/c1-2-11-30(12-3-1)31-13-10-14-32(26-31)38-27-42(47-39-18-7-4-15-35(39)36-16-5-8-19-40(36)47)45-43(44-38)37-17-6-9-20-41(37)46-33-22-28-21-29(24-33)25-34(46)23-28/h1-20,26-29,33-34H,21-25H2
• InChIKey: AFGQCWWPKSCJMM-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?

The IUPAC name of 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole (CID 170152619) is 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole.

What is the SMILES notation for 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?

The canonical SMILES for 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole is c1ccc(-c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4N4C5CC6CC(C5)CC4C6)n3)c2)cc1.

What is the InChIKey of 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?

The InChIKey is AFGQCWWPKSCJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4/c1-2-11-30(12-3-1)31-13-10-14-32(26-31)38-27-42(47-39-18-7-4-15-35(39)36-16-5-8-19-40(36)47)45-43(44-38)37-17-6-9-20-41(37)46-33-22-28-21-29(24-33)25-34(46)23-28/h1-20,26-29,33-34H,21-25H2.

What are the key properties of 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole?

9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole has a molecular weight of 608.79 g/mol, XLogP of 10.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-4-yl]carbazole is sourced from PubChem (CID 170152619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).