(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol

C31H27NO3 — CID 155931214

IUPAC(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol
SMILESCOc1cc2c(cc1OC)[C@H](O)[C@@H](/C=C/N=C(c1ccccc1)c1ccccc1)c1ccccc1-2
InChIInChI=1S/C31H27NO3/c1-34-28-19-26-24-16-10-9-15-23(24)25(31(33)27(26)20-29(28)35-2)17-18-32-30(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-20,25,31,33H,1-2H3/b18-17+/t25-,31+/m0/s1
InChIKeyOPTDNYQXSXFSHB-WDVOLENISA-N
MW461.56 g/mol
LogP6.55
Rot. Bonds6

About (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol

(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol (PubChem CID 155931214) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol.

Molecular Properties

Compound Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol
PubChem CID155931214
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol
SMILESCOc1cc2c(cc1OC)[C@H](O)[C@@H](/C=C/N=C(c1ccccc1)c1ccccc1)c1ccccc1-2
InChIInChI=1S/C31H27NO3/c1-34-28-19-26-24-16-10-9-15-23(24)25(31(33)27(26)20-29(28)35-2)17-18-32-30(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-20,25,31,33H,1-2H3/b18-17+/t25-,31+/m0/s1
InChIKeyOPTDNYQXSXFSHB-WDVOLENISA-N
XLogP6.55
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol?
The IUPAC name of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol (CID 155931214) is (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol.
What is the SMILES notation for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol?
The canonical SMILES for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol is COc1cc2c(cc1OC)[C@H](O)[C@@H](/C=C/N=C(c1ccccc1)c1ccccc1)c1ccccc1-2.
What is the InChIKey of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol?
The InChIKey is OPTDNYQXSXFSHB-WDVOLENISA-N. The full InChI is InChI=1S/C31H27NO3/c1-34-28-19-26-24-16-10-9-15-23(24)25(31(33)27(26)20-29(28)35-2)17-18-32-30(21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-20,25,31,33H,1-2H3/b18-17+/t25-,31+/m0/s1.
What are the key properties of (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol?
(9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol has a molecular weight of 461.56 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10S)-10-[(E)-2-(benzhydrylideneamino)ethenyl]-6,7-dimethoxy-9,10-dihydrophenanthren-9-ol is sourced from PubChem (CID 155931214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).