(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol

C29H21F2NO — CID 155931217

IUPAC(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol
SMILESO[C@H]1c2ccc(F)cc2-c2cc(F)ccc2[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21F2NO/c30-21-11-13-23-25(29(33)24-14-12-22(31)18-27(24)26(23)17-21)15-16-32-28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25,29,33H/b16-15+/t25-,29-/m0/s1
InChIKeyUYWIFGVEMNMDKG-SECODISRSA-N
MW437.49 g/mol
LogP6.81
Rot. Bonds4

About (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol (PubChem CID 155931217) has the molecular formula C29H21F2NO and a molecular weight of 437.49 g/mol. Its IUPAC name is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol.

Molecular Properties

Compound Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol
PubChem CID155931217
Molecular FormulaC29H21F2NO
Molecular Weight437.49 g/mol
Exact Mass437.16
IUPAC Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol
SMILESO[C@H]1c2ccc(F)cc2-c2cc(F)ccc2[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H21F2NO/c30-21-11-13-23-25(29(33)24-14-12-22(31)18-27(24)26(23)17-21)15-16-32-28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25,29,33H/b16-15+/t25-,29-/m0/s1
InChIKeyUYWIFGVEMNMDKG-SECODISRSA-N
XLogP6.81
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 56.81
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]-2,7-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
CID 155931213
(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-(4-hydroxy-1-imino-3-methyl-3,4-dihydro-2H-naphthalen-2-yl)ethenyl-triphenylphosphanium
CID 132577091
CID 132577092
CID 132577092
[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]-3,6-difluoro-9,10-dihydrophenanthren-9-ol?
The IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol (CID 155931217) is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol.
What is the SMILES notation for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol?
The canonical SMILES for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol is O[C@H]1c2ccc(F)cc2-c2cc(F)ccc2[C@@H]1/C=C/N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol?
The InChIKey is UYWIFGVEMNMDKG-SECODISRSA-N. The full InChI is InChI=1S/C29H21F2NO/c30-21-11-13-23-25(29(33)24-14-12-22(31)18-27(24)26(23)17-21)15-16-32-28(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-18,25,29,33H/b16-15+/t25-,29-/m0/s1.
What are the key properties of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol?
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-3,6-difluoro-9,10-dihydrophenanthren-9-ol has a molecular weight of 437.49 g/mol, XLogP of 6.81, 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]-3,6-difluoro-9,10-dihydrophenanthren-9-ol is sourced from PubChem (CID 155931217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).