2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H14F12N2O2 — CID 87435273

About 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87435273) has the molecular formula C24H14F12N2O2 and a molecular weight of 590.36 g/mol. Its IUPAC name is 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 87435273
• Molecular Formula: C24H14F12N2O2
• Molecular Weight: 590.36 g/mol
• Exact Mass: 590.09
• IUPAC Name: 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: Nc1ccc2cc3cc4c(C(O)(C(F)(F)F)C(F)(F)F)c(N)ccc4cc3cc2c1C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H14F12N2O2/c25-21(26,27)19(39,22(28,29)30)17-13-7-12-6-10-2-4-16(38)18(20(40,23(31,32)33)24(34,35)36)14(10)8-11(12)5-9(13)1-3-15(17)37/h1-8,39-40H,37-38H2
• InChIKey: OFXYBMUPIKGQQW-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.36
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87435273) is 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc2cc3cc4c(C(O)(C(F)(F)F)C(F)(F)F)c(N)ccc4cc3cc2c1C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is OFXYBMUPIKGQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F12N2O2/c25-21(26,27)19(39,22(28,29)30)17-13-7-12-6-10-2-4-16(38)18(20(40,23(31,32)33)24(34,35)36)14(10)8-11(12)5-9(13)1-3-15(17)37/h1-8,39-40H,37-38H2.

What are the key properties of 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 590.36 g/mol, XLogP of 6.93, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,8-diamino-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)tetracen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87435273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).