5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene

C29H20N4 — CID 137491058

About 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene

5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene (PubChem CID 137491058) has the molecular formula C29H20N4 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene.

Molecular Properties

• Compound Name: 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
• PubChem CID: 137491058
• Molecular Formula: C29H20N4
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.17
• IUPAC Name: 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nnc4c5cccnc5c5ccccc5c4n3)cc21
• InChI: InChI=1S/C29H20N4/c1-29(2)23-12-6-5-8-18(23)19-14-13-17(16-24(19)29)28-31-26-21-10-4-3-9-20(21)25-22(11-7-15-30-25)27(26)32-33-28/h3-16H,1-2H3
• InChIKey: SRHQRQVXFUUUIV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?

The IUPAC name of 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene (CID 137491058) is 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene.

What is the SMILES notation for 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?

The canonical SMILES for 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene is CC1(C)c2ccccc2-c2ccc(-c3nnc4c5cccnc5c5ccccc5c4n3)cc21.

What is the InChIKey of 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?

The InChIKey is SRHQRQVXFUUUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4/c1-29(2)23-12-6-5-8-18(23)19-14-13-17(16-24(19)29)28-31-26-21-10-4-3-9-20(21)25-22(11-7-15-30-25)27(26)32-33-28/h3-16H,1-2H3.

What are the key properties of 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?

5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene has a molecular weight of 424.51 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene is sourced from PubChem (CID 137491058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).