2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline

C50H44F2N6 — CID 144946696

About 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline

2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline (PubChem CID 144946696) has the molecular formula C50H44F2N6 and a molecular weight of 766.94 g/mol. Its IUPAC name is 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline
• PubChem CID: 144946696
• Molecular Formula: C50H44F2N6
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.36
• IUPAC Name: 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline
• SMILES: CC1(C)c2ccccc2N(c2cnc3c(c2)c2nc(F)c(F)nc2c2cc(N4c5ccccc5C(C)(C)C(C)(C)c5ccccc54)cnc23)c2ccccc2C1(C)C
• InChI: InChI=1S/C50H44F2N6/c1-47(2)33-17-9-13-21-37(33)57(38-22-14-10-18-34(38)48(47,3)4)29-25-31-41(53-27-29)42-32(44-43(31)55-45(51)46(52)56-44)26-30(28-54-42)58-39-23-15-11-19-35(39)49(5,6)50(7,8)36-20-12-16-24-40(36)58/h9-28H,1-8H3
• InChIKey: INUAJKFRTNWCTG-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline?

The IUPAC name of 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline (CID 144946696) is 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline.

What is the SMILES notation for 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline?

The canonical SMILES for 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline is CC1(C)c2ccccc2N(c2cnc3c(c2)c2nc(F)c(F)nc2c2cc(N4c5ccccc5C(C)(C)C(C)(C)c5ccccc54)cnc23)c2ccccc2C1(C)C.

What is the InChIKey of 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline?

The InChIKey is INUAJKFRTNWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44F2N6/c1-47(2)33-17-9-13-21-37(33)57(38-22-14-10-18-34(38)48(47,3)4)29-25-31-41(53-27-29)42-32(44-43(31)55-45(51)46(52)56-44)26-30(28-54-42)58-39-23-15-11-19-35(39)49(5,6)50(7,8)36-20-12-16-24-40(36)58/h9-28H,1-8H3.

What are the key properties of 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline?

2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline has a molecular weight of 766.94 g/mol, XLogP of 13.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-6,11-bis(5,5,6,6-tetramethylbenzo[b][1]benzazepin-11-yl)pyrazino[2,3-f][1,10]phenanthroline is sourced from PubChem (CID 144946696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).