dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate

C31H25NO4 — CID 164888159

IUPACdimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2-c2ccccc2C1(N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H25NO4/c1-35-29(33)27-25-19-10-9-17-23(25)24-18-11-12-20-26(24)31(27,30(34)36-2)32-28(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20,27H,1-2H3/t27-,31?/m0/s1
InChIKeySRIDDFYYQQWZTQ-LMUZMDBKSA-N
MW475.54 g/mol
LogP5.53
Rot. Bonds5

About dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate

dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate (PubChem CID 164888159) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate
PubChem CID164888159
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Namedimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate
SMILESCOC(=O)[C@@H]1c2ccccc2-c2ccccc2C1(N=C(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H25NO4/c1-35-29(33)27-25-19-10-9-17-23(25)24-18-11-12-20-26(24)31(27,30(34)36-2)32-28(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20,27H,1-2H3/t27-,31?/m0/s1
InChIKeySRIDDFYYQQWZTQ-LMUZMDBKSA-N
XLogP5.53
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (1R,3R)-3-amino-1,2-dihydroindene-1,3-dicarboxylate
CID 11086141
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CID 102419080
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
methyl (3E)-2,2-dimethyl-3-(1-phenylethylidene)cyclopropane-1-carboxylate
CID 101184247
3-O-ethyl 1-O-methyl (1S,5R)-1-(benzhydrylideneamino)-5-phenylcyclopent-3-ene-1,3-dicarboxylate
CID 10928516
dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
CID 155935830
dimethyl (3S)-3-(2-methylphenyl)-1',3'-dioxospiro[cyclopropane-2,2'-indene]-1,1-dicarboxylate
CID 56594439
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
[(15R,16S)-16-benzoyloxy-8-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170936691
5-(benzhydrylideneamino)-3-methoxycarbonyl-3-methylpiperidine-1-carboxylic acid
CID 146451279
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
CID 11152606
methyl 2-[1-(benzhydrylideneamino)cyclopropyl]acetate
CID 14340053

Frequently Asked Questions

What is the IUPAC name of dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate?
The IUPAC name of dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate (CID 164888159) is dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate is COC(=O)[C@@H]1c2ccccc2-c2ccccc2C1(N=C(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate?
The InChIKey is SRIDDFYYQQWZTQ-LMUZMDBKSA-N. The full InChI is InChI=1S/C31H25NO4/c1-35-29(33)27-25-19-10-9-17-23(25)24-18-11-12-20-26(24)31(27,30(34)36-2)32-28(21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-20,27H,1-2H3/t27-,31?/m0/s1.
What are the key properties of dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate?
dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate has a molecular weight of 475.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (9R)-10-(benzhydrylideneamino)-9H-phenanthrene-9,10-dicarboxylate is sourced from PubChem (CID 164888159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).