2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H12F12N2O2 — CID 87435052

IUPAC2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc2c(c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c3ccccc32)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H12F12N2O2/c21-17(22,23)15(35,18(24,25)26)12-9-4-2-1-3-7(9)8-5-6-10(33)13(11(8)14(12)34)16(36,19(27,28)29)20(30,31)32/h1-6,35-36H,33-34H2
InChIKeyMWKDPGUOSYFIJK-UHFFFAOYSA-N
MW540.30 g/mol
LogP5.78
Rot. Bonds2

About 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87435052) has the molecular formula C20H12F12N2O2 and a molecular weight of 540.30 g/mol. Its IUPAC name is 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID87435052
Molecular FormulaC20H12F12N2O2
Molecular Weight540.30 g/mol
Exact Mass540.07
IUPAC Name2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc2c(c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c3ccccc32)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H12F12N2O2/c21-17(22,23)15(35,18(24,25)26)12-9-4-2-1-3-7(9)8-5-6-10(33)13(11(8)14(12)34)16(36,19(27,28)29)20(30,31)32/h1-6,35-36H,33-34H2
InChIKeyMWKDPGUOSYFIJK-UHFFFAOYSA-N
XLogP5.78
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-[1,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435031
2-[3,6-diamino-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-2-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435130
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
2-[2,5-diamino-3,4,6-tris(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59552284
2-[4,5-diamino-8-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435160
2-[2,3-diamino-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 59552294
2-(8-aminoquinolin-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11243823
triphenylen-1-amine
CID 11139339
nonadecacyclo[38.18.2.02,55.05,54.06,11.012,53.015,52.016,49.019,48.020,25.026,47.029,46.030,43.033,42.034,39.041,58.044,57.045,50.051,56]hexaconta-1,3,5(54),6,8,10,12(53),13,15,17,19(48),20,22,24,26(47),27,29,31,33(42),34,36,38,40,43,45,49,51,55,57,59-triacontaene
CID 58800430
1,1,1,3,3,3-hexafluoro-2-(4-iodonaphthalen-1-yl)propan-2-ol
CID 122541366
undecacyclo[30.6.2.02,7.08,37.09,14.015,36.018,35.019,24.025,34.026,31.033,38]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18(35),19,21,23,25(34),26,28,30,32,39-icosaene
CID 21083049
1,1,1,3,3,3-hexafluoro-2-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 18352095

Frequently Asked Questions

What is the IUPAC name of 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87435052) is 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc2c(c(N)c(C(O)(C(F)(F)F)C(F)(F)F)c3ccccc32)c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MWKDPGUOSYFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F12N2O2/c21-17(22,23)15(35,18(24,25)26)12-9-4-2-1-3-7(9)8-5-6-10(33)13(11(8)14(12)34)16(36,19(27,28)29)20(30,31)32/h1-6,35-36H,33-34H2.
What are the key properties of 2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-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-[2,10-diamino-9-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenanthren-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87435052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).