2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H12F12N2O2 — CID 87434677

About 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87434677) has the molecular formula C20H12F12N2O2 and a molecular weight of 540.30 g/mol. Its IUPAC name is 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

• Compound Name: 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• PubChem CID: 87434677
• Molecular Formula: C20H12F12N2O2
• Molecular Weight: 540.30 g/mol
• Exact Mass: 540.07
• IUPAC Name: 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
• SMILES: Nc1cc2ccc3cc(N)c(C(O)(C(F)(F)F)C(F)(F)F)cc3c2cc1C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C20H12F12N2O2/c21-17(22,23)15(35,18(24,25)26)11-5-9-7(3-13(11)33)1-2-8-4-14(34)12(6-10(8)9)16(36,19(27,28)29)20(30,31)32/h1-6,35-36H,33-34H2
• InChIKey: OBWQAIMABASGMM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.30
LogP ≤ 5	5.78
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_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The IUPAC name of 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87434677) is 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

What is the SMILES notation for 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The canonical SMILES for 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1cc2ccc3cc(N)c(C(O)(C(F)(F)F)C(F)(F)F)cc3c2cc1C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

The InChIKey is OBWQAIMABASGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F12N2O2/c21-17(22,23)15(35,18(24,25)26)11-5-9-7(3-13(11)33)1-2-8-4-14(34)12(6-10(8)9)16(36,19(27,28)29)20(30,31)32/h1-6,35-36H,33-34H2.

What are the key properties of 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?

2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 540.30 g/mol, XLogP of 5.78, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,7-diamino-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-3-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87434677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).