10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine

C44H28FN5O — CID 140704120

About 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine

10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine (PubChem CID 140704120) has the molecular formula C44H28FN5O and a molecular weight of 661.74 g/mol. Its IUPAC name is 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine.

Molecular Properties

• Compound Name: 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine
• PubChem CID: 140704120
• Molecular Formula: C44H28FN5O
• Molecular Weight: 661.74 g/mol
• Exact Mass: 661.23
• IUPAC Name: 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine
• SMILES: [C-]#[N+]c1nc2c3ccc(N4c5ccccc5Oc5ccccc54)cc3c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3c2nc1F
• InChI: InChI=1S/C44H28FN5O/c1-44(2)32-12-4-6-14-34(32)49(35-15-7-5-13-33(35)44)27-20-22-28-30-24-26(50-36-16-8-10-18-38(36)51-39-19-11-9-17-37(39)50)21-23-29(30)40-41(31(28)25-27)47-42(45)43(46-3)48-40/h4-25H,1-2H3
• InChIKey: VEBMFZQNDBLXBS-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 45.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.74
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine?

The IUPAC name of 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine (CID 140704120) is 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine.

What is the SMILES notation for 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine?

The canonical SMILES for 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine is [C-]#[N+]c1nc2c3ccc(N4c5ccccc5Oc5ccccc54)cc3c3ccc(N4c5ccccc5C(C)(C)c5ccccc54)cc3c2nc1F.

What is the InChIKey of 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine?

The InChIKey is VEBMFZQNDBLXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28FN5O/c1-44(2)32-12-4-6-14-34(32)49(35-15-7-5-13-33(35)44)27-20-22-28-30-24-26(50-36-16-8-10-18-38(36)51-39-19-11-9-17-37(39)50)21-23-29(30)40-41(31(28)25-27)47-42(45)43(46-3)48-40/h4-25H,1-2H3.

What are the key properties of 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine?

10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine has a molecular weight of 661.74 g/mol, XLogP of 12.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(9,9-dimethylacridin-10-yl)-3-fluoro-2-isocyanophenanthro[9,10-b]pyrazin-10-yl]phenoxazine is sourced from PubChem (CID 140704120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).