3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol

C39H28NO2P — CID 135878876

IUPAC3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1O
InChIInChI=1S/C39H28NO2P/c41-35-21-11-14-29(39(35)42)26-40-34-24-22-27-12-7-9-19-32(27)37(34)38-33-20-10-8-13-28(33)23-25-36(38)43(30-15-3-1-4-16-30)31-17-5-2-6-18-31/h1-26,41-42H/b40-26+
InChIKeyBUTUMNNMNXTZAI-IHELAITMSA-N
MW573.63 g/mol
LogP8.58
Rot. Bonds6

About 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol

3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135878876) has the molecular formula C39H28NO2P and a molecular weight of 573.63 g/mol. Its IUPAC name is 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol
PubChem CID135878876
Molecular FormulaC39H28NO2P
Molecular Weight573.63 g/mol
Exact Mass573.19
IUPAC Name3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol
SMILESOc1cccc(/C=N/c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1O
InChIInChI=1S/C39H28NO2P/c41-35-21-11-14-29(39(35)42)26-40-34-24-22-27-12-7-9-19-32(27)37(34)38-33-20-10-8-13-28(33)23-25-36(38)43(30-15-3-1-4-16-30)31-17-5-2-6-18-31/h1-26,41-42H/b40-26+
InChIKeyBUTUMNNMNXTZAI-IHELAITMSA-N
XLogP8.58
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]-4,6-dimethylphenol
CID 135735822
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322
2-[[1-[2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-methoxyphenol
CID 135858781
bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945
carbon monoxide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;rhodium
CID 139254479
4-[[1-[2-bis(4-hydroxyphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-(4-hydroxyphenyl)phosphanyl]phenol
CID 102082604
1-(2-diphenylphosphanylphenyl)-N-(1-phenyldiazenylnaphthalen-2-yl)methanimine
CID 101183018
diphenyl-[1-(2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 59732549
2-[(4-chloro-2-diphenylphosphanylphenyl)iminomethyl]-6-phenylphenol
CID 140560518
[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 21335175
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-methyl-phenylphosphane
CID 11981183

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol (CID 135878876) is 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol is Oc1cccc(/C=N/c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c1O.
What is the InChIKey of 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is BUTUMNNMNXTZAI-IHELAITMSA-N. The full InChI is InChI=1S/C39H28NO2P/c41-35-21-11-14-29(39(35)42)26-40-34-24-22-27-12-7-9-19-32(27)37(34)38-33-20-10-8-13-28(33)23-25-36(38)43(30-15-3-1-4-16-30)31-17-5-2-6-18-31/h1-26,41-42H/b40-26+.
What are the key properties of 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol?
3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 573.63 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135878876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).