2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole

C51H51F3N6 — CID 67988504

About 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole

2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole (PubChem CID 67988504) has the molecular formula C51H51F3N6 and a molecular weight of 805.01 g/mol. Its IUPAC name is 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole.

Molecular Properties

• Compound Name: 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole
• PubChem CID: 67988504
• Molecular Formula: C51H51F3N6
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.41
• IUPAC Name: 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole
• SMILES: CCc1ccc2c(c1)c1cnc(C3C4CC5CC(C4)CC3C5)nc1n2-c1cc(-n2c3ccc(CC)cc3c3cnc(C4C5CC6CC(C5)CC4C6)nc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C51H51F3N6/c1-3-26-5-7-43-39(19-26)41-24-55-47(45-32-11-28-9-29(13-32)14-33(45)12-28)57-49(41)59(43)37-21-36(51(52,53)54)22-38(23-37)60-44-8-6-27(4-2)20-40(44)42-25-56-48(58-50(42)60)46-34-15-30-10-31(17-34)18-35(46)16-30/h5-8,19-25,28-35,45-46H,3-4,9-18H2,1-2H3
• InChIKey: IROKOOVEOKZVCR-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole?

The IUPAC name of 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole (CID 67988504) is 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole.

What is the SMILES notation for 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole?

The canonical SMILES for 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole is CCc1ccc2c(c1)c1cnc(C3C4CC5CC(C4)CC3C5)nc1n2-c1cc(-n2c3ccc(CC)cc3c3cnc(C4C5CC6CC(C5)CC4C6)nc32)cc(C(F)(F)F)c1.

What is the InChIKey of 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole?

The InChIKey is IROKOOVEOKZVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51F3N6/c1-3-26-5-7-43-39(19-26)41-24-55-47(45-32-11-28-9-29(13-32)14-33(45)12-28)57-49(41)59(43)37-21-36(51(52,53)54)22-38(23-37)60-44-8-6-27(4-2)20-40(44)42-25-56-48(58-50(42)60)46-34-15-30-10-31(17-34)18-35(46)16-30/h5-8,19-25,28-35,45-46H,3-4,9-18H2,1-2H3.

What are the key properties of 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole?

2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole has a molecular weight of 805.01 g/mol, XLogP of 12.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole is sourced from PubChem (CID 67988504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).