(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol

C31H21F6NO — CID 155931213

IUPAC(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
SMILESO[C@H]1c2cc(C(F)(F)F)ccc2-c2ccc(C(F)(F)F)cc2[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H21F6NO/c32-30(33,34)21-11-13-23-24-14-12-22(31(35,36)37)18-27(24)29(39)25(26(23)17-21)15-16-38-28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25,29,39H/b16-15+/t25-,29+/m0/s1
InChIKeyIOOFYFDLZNQSHL-FGHWWHPSSA-N
MW537.50 g/mol
LogP8.57
Rot. Bonds4

About (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol (PubChem CID 155931213) has the molecular formula C31H21F6NO and a molecular weight of 537.50 g/mol. Its IUPAC name is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol.

Molecular Properties

Compound Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
PubChem CID155931213
Molecular FormulaC31H21F6NO
Molecular Weight537.50 g/mol
Exact Mass537.15
IUPAC Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
SMILESO[C@H]1c2cc(C(F)(F)F)ccc2-c2ccc(C(F)(F)F)cc2[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H21F6NO/c32-30(33,34)21-11-13-23-24-14-12-22(31(35,36)37)18-27(24)29(39)25(26(23)17-21)15-16-38-28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25,29,39H/b16-15+/t25-,29+/m0/s1
InChIKeyIOOFYFDLZNQSHL-FGHWWHPSSA-N
XLogP8.57
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-7-methoxy-3-(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
CID 155931215
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol
CID 155931217
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-9,10-dihydrophenanthren-9-ol
CID 155931212
(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol
CID 155931216
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-9,10-dihydrophenanthren-9-ol;ethyl acetate
CID 168303957
1-(4H-azepin-7-yl)-1,2,3,4,5,6-hexahydrochrysen-3-ol
CID 175262846
[1-(2,6-Dimethylphenyl)-4a,8a-dihydroisoquinolin-4-yl]-naphthalen-1-ylmethanol
CID 143137805

Frequently Asked Questions

What is the IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
The IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol (CID 155931213) is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol.
What is the SMILES notation for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
The canonical SMILES for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol is O[C@H]1c2cc(C(F)(F)F)ccc2-c2ccc(C(F)(F)F)cc2[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
The InChIKey is IOOFYFDLZNQSHL-FGHWWHPSSA-N. The full InChI is InChI=1S/C31H21F6NO/c32-30(33,34)21-11-13-23-24-14-12-22(31(35,36)37)18-27(24)29(39)25(26(23)17-21)15-16-38-28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25,29,39H/b16-15+/t25-,29+/m0/s1.
What are the key properties of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol?
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol has a molecular weight of 537.50 g/mol, XLogP of 8.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol is sourced from PubChem (CID 155931213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).