3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine

C46H33NO2P2S — CID 163854958

IUPAC3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)Sc1cc(P(=O)(c3ccccc3)c3ccccc3)ccc1N2c1ccc2ccccc2c1
InChIInChI=1S/C46H33NO2P2S/c48-50(37-17-5-1-6-18-37,38-19-7-2-8-20-38)41-27-29-43-45(32-41)52-46-33-42(51(49,39-21-9-3-10-22-39)40-23-11-4-12-24-40)28-30-44(46)47(43)36-26-25-34-15-13-14-16-35(34)31-36/h1-33H
InChIKeyOXNFETJMJYWEOF-UHFFFAOYSA-N
MW725.79 g/mol
LogP10.05
Rot. Bonds7

About 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine

3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine (PubChem CID 163854958) has the molecular formula C46H33NO2P2S and a molecular weight of 725.79 g/mol. Its IUPAC name is 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine.

Molecular Properties

Compound Name3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine
PubChem CID163854958
Molecular FormulaC46H33NO2P2S
Molecular Weight725.79 g/mol
Exact Mass725.17
IUPAC Name3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)Sc1cc(P(=O)(c3ccccc3)c3ccccc3)ccc1N2c1ccc2ccccc2c1
InChIInChI=1S/C46H33NO2P2S/c48-50(37-17-5-1-6-18-37,38-19-7-2-8-20-38)41-27-29-43-45(32-41)52-46-33-42(51(49,39-21-9-3-10-22-39)40-23-11-4-12-24-40)28-30-44(46)47(43)36-26-25-34-15-13-14-16-35(34)31-36/h1-33H
InChIKeyOXNFETJMJYWEOF-UHFFFAOYSA-N
XLogP10.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-(6-phenothiazin-10-ylnaphthalen-2-yl)phenothiazine
CID 141449755
2-[[4-bis(4-dinaphthalen-2-ylphosphorylphenyl)phosphorylphenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982890
2-[[4-(4-dinaphthalen-2-ylphosphorylphenyl)phenyl]-naphthalen-2-ylphosphoryl]naphthalene
CID 58982866
10-[14-(3-diphenylphosphorylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-(14-naphthalen-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-14-(3-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;10-(14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)-14-(3-pyridin-3-ylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene;14-(3-phenylphenyl)-10-[14-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 157360576
16-(4-diphenylphosphorylphenyl)-11-phenyl-4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene
CID 163437875
3-diphenylphosphorylphenanthrene
CID 170944174
10-naphthalen-2-yl-3-(9-naphthalen-2-ylcarbazol-3-yl)phenothiazine
CID 134476041
10-(4-diphenylphosphorylphenyl)-5H-phenazine
CID 155777542
naphthalen-2-yl(phenyl)phosphinic acid
CID 102162733
10-naphthalen-2-yl-3-(4-phenanthren-9-ylquinazolin-2-yl)phenothiazine
CID 159789134
15-methyl-5-[naphthalen-2-yl(phenyl)phosphoryl]-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene
CID 122469321
10-naphthalen-2-ylphenothiazine 5,5-dioxide
CID 141391078

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine?
The IUPAC name of 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine (CID 163854958) is 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine.
What is the SMILES notation for 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine?
The canonical SMILES for 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)Sc1cc(P(=O)(c3ccccc3)c3ccccc3)ccc1N2c1ccc2ccccc2c1.
What is the InChIKey of 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine?
The InChIKey is OXNFETJMJYWEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33NO2P2S/c48-50(37-17-5-1-6-18-37,38-19-7-2-8-20-38)41-27-29-43-45(32-41)52-46-33-42(51(49,39-21-9-3-10-22-39)40-23-11-4-12-24-40)28-30-44(46)47(43)36-26-25-34-15-13-14-16-35(34)31-36/h1-33H.
What are the key properties of 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine?
3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine has a molecular weight of 725.79 g/mol, XLogP of 10.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(diphenylphosphoryl)-10-naphthalen-2-ylphenothiazine is sourced from PubChem (CID 163854958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).