8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C42H36N6 — CID 155614472

About 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155614472) has the molecular formula C42H36N6 and a molecular weight of 624.79 g/mol. Its IUPAC name is 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 155614472
• Molecular Formula: C42H36N6
• Molecular Weight: 624.79 g/mol
• Exact Mass: 624.30
• IUPAC Name: 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CN1C=CN(c2cccc(C3(c4cc(C(C)(C)C)cc(-n5c6cccnc6c6ncccc65)n4)c4ccccc4-c4ccccc43)c2)C1
• InChI: InChI=1S/C42H36N6/c1-41(2,3)29-25-37(45-38(26-29)48-35-18-10-20-43-39(35)40-36(48)19-11-21-44-40)42(28-12-9-13-30(24-28)47-23-22-46(4)27-47)33-16-7-5-14-31(33)32-15-6-8-17-34(32)42/h5-26H,27H2,1-4H3
• InChIKey: UONANUNWUPPILQ-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.79
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155614472) is 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CN1C=CN(c2cccc(C3(c4cc(C(C)(C)C)cc(-n5c6cccnc6c6ncccc65)n4)c4ccccc4-c4ccccc43)c2)C1.

What is the InChIKey of 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is UONANUNWUPPILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N6/c1-41(2,3)29-25-37(45-38(26-29)48-35-18-10-20-43-39(35)40-36(48)19-11-21-44-40)42(28-12-9-13-30(24-28)47-23-22-46(4)27-47)33-16-7-5-14-31(33)32-15-6-8-17-34(32)42/h5-26H,27H2,1-4H3.

What are the key properties of 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 624.79 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-6-[9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]fluoren-9-yl]-2-pyridinyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155614472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).