9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C41H29N3 — CID 130393325

About 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130393325) has the molecular formula C41H29N3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130393325
• Molecular Formula: C41H29N3
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.24
• IUPAC Name: 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5nc6ccccc6c6nc7ccccn7c56)c4)c3)ccc21
• InChI: InChI=1S/C41H29N3/c1-41(2)34-17-5-3-15-31(34)33-25-29(20-21-35(33)41)27-12-9-11-26(23-27)28-13-10-14-30(24-28)38-40-39(32-16-4-6-18-36(32)42-38)43-37-19-7-8-22-44(37)40/h3-25H,1-2H3
• InChIKey: XRBVYJDUASKGEX-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130393325) is 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5nc6ccccc6c6nc7ccccn7c56)c4)c3)ccc21.

What is the InChIKey of 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is XRBVYJDUASKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3/c1-41(2)34-17-5-3-15-31(34)33-25-29(20-21-35(33)41)27-12-9-11-26(23-27)28-13-10-14-30(24-28)38-40-39(32-16-4-6-18-36(32)42-38)43-37-19-7-8-22-44(37)40/h3-25H,1-2H3.

What are the key properties of 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 563.70 g/mol, XLogP of 10.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130393325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).