4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline

C59H45N2O3PS2 — CID 167296511

IUPAC4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H45N2O3PS2/c1-63-50-29-18-30-51(64-2)56(50)57-58-52(39-54(66-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(62,49-27-16-7-17-28-49)53-40-55(67-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-40,57H,1-2H3
InChIKeySQBLRPHTKUOXSD-UHFFFAOYSA-N
MW925.13 g/mol
LogP15.23
Rot. Bonds12

About 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline

4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline (PubChem CID 167296511) has the molecular formula C59H45N2O3PS2 and a molecular weight of 925.13 g/mol. Its IUPAC name is 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline
PubChem CID167296511
Molecular FormulaC59H45N2O3PS2
Molecular Weight925.13 g/mol
Exact Mass924.26
IUPAC Name4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H45N2O3PS2/c1-63-50-29-18-30-51(64-2)56(50)57-58-52(39-54(66-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(62,49-27-16-7-17-28-49)53-40-55(67-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-40,57H,1-2H3
InChIKeySQBLRPHTKUOXSD-UHFFFAOYSA-N
XLogP15.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.13
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline with MolForge

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Related Compounds

[4-[11-[4-(Diethylamino)phenyl]-8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3,7,11-tetraen-5-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;2,2,2-trifluoroacetate
CID 175869253
CID 175869258
CID 175869258
CID 175869261
CID 175869261
(E)-(2-(4',5'-bis(4-(bis(4-methoxyphenyl)amino)phenyl)-[2,2'-bithiophen]-5-yl)-1-cyanovinyl)phosphonic acid
CID 177866829
5-[5-[N-(4-methoxyphenyl)-4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]anilino]thiophen-2-yl]-N-[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)thiophen-2-amine
CID 58058466
5-[5-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-N-(4-methoxyphenyl)anilino]thiophen-2-yl]-N-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-(4-methoxyphenyl)thiophen-2-amine
CID 88558981
(E)-3-[5-[4-[4-(2,4-dibutoxyphenyl)-N-[4-(2,4-dibutoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]-2-methylprop-2-enenitrile
CID 89663937
N-[4-[4-methoxy-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90057945
4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
CID 90097040
4-[4-[2,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-3-yl]-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 102236067
4-[(2E,4Z)-2,3-bis(ethenyl)hexa-2,4-dienyl]-N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-methoxy-3-phenylphenyl)phenyl]aniline;ethane
CID 144660923
4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 146243247

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline (CID 167296511) is 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline is COc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.
What is the InChIKey of 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline?
The InChIKey is SQBLRPHTKUOXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N2O3PS2/c1-63-50-29-18-30-51(64-2)56(50)57-58-52(39-54(66-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(62,49-27-16-7-17-28-49)53-40-55(67-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-40,57H,1-2H3.
What are the key properties of 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline?
4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline has a molecular weight of 925.13 g/mol, XLogP of 15.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,6-dimethoxyphenyl)-2-oxo-2-phenyl-11-[4-(N-phenylanilino)phenyl]-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N,N-diphenylaniline is sourced from PubChem (CID 167296511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).