6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine

C43H44N4 — CID 58202805

About 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine

6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine (PubChem CID 58202805) has the molecular formula C43H44N4 and a molecular weight of 616.85 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine.

Molecular Properties

• Compound Name: 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine
• PubChem CID: 58202805
• Molecular Formula: C43H44N4
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.36
• IUPAC Name: 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine
• SMILES: CC(C)(C)Cc1ccc2c(c1)c1ccccc1n1nc(C(C)(C)c3cc4c5ccc(CC(C)(C)C)cc5c5ccccc5n4n3)cc21
• InChI: InChI=1S/C43H44N4/c1-41(2,3)25-27-17-19-31-33(21-27)29-13-9-11-15-35(29)46-37(31)23-39(44-46)43(7,8)40-24-38-32-20-18-28(26-42(4,5)6)22-34(32)30-14-10-12-16-36(30)47(38)45-40/h9-24H,25-26H2,1-8H3
• InChIKey: MMLZXJFJPNXFCN-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 34.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	11.10
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 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine?

The IUPAC name of 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine (CID 58202805) is 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine.

What is the SMILES notation for 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine?

The canonical SMILES for 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine is CC(C)(C)Cc1ccc2c(c1)c1ccccc1n1nc(C(C)(C)c3cc4c5ccc(CC(C)(C)C)cc5c5ccccc5n4n3)cc21.

What is the InChIKey of 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine?

The InChIKey is MMLZXJFJPNXFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N4/c1-41(2,3)25-27-17-19-31-33(21-27)29-13-9-11-15-35(29)46-37(31)23-39(44-46)43(7,8)40-24-38-32-20-18-28(26-42(4,5)6)22-34(32)30-14-10-12-16-36(30)47(38)45-40/h9-24H,25-26H2,1-8H3.

What are the key properties of 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine?

6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine has a molecular weight of 616.85 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine is sourced from PubChem (CID 58202805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).