N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline

C59H49N2O2PS2 — CID 167296544

IUPACN-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)cc2P(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)sc21
InChIInChI=1S/C59H49N2O2PS2/c1-62-50-29-18-30-51(63-2)56(50)57-58-52(39-54(65-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)64(49-27-16-7-17-28-49)53-40-55(66-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-21,23-25,27-40,44,46,57H,22,26H2,1-2H3
InChIKeyYRLVYFHDGQRCKG-UHFFFAOYSA-N
MW913.16 g/mol
LogP14.46
Rot. Bonds12

About N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline

N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline (PubChem CID 167296544) has the molecular formula C59H49N2O2PS2 and a molecular weight of 913.16 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline
PubChem CID167296544
Molecular FormulaC59H49N2O2PS2
Molecular Weight913.16 g/mol
Exact Mass912.30
IUPAC NameN-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline
SMILESCOc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)cc2P(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)sc21
InChIInChI=1S/C59H49N2O2PS2/c1-62-50-29-18-30-51(63-2)56(50)57-58-52(39-54(65-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)64(49-27-16-7-17-28-49)53-40-55(66-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-21,23-25,27-40,44,46,57H,22,26H2,1-2H3
InChIKeyYRLVYFHDGQRCKG-UHFFFAOYSA-N
XLogP14.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.16
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline 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
4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[4-[(3E,5E)-6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline
CID 58536360
4-[2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-hexa-1,3,5-trien-3-yl-N-[4-[6-(N-phenylanilino)hexa-1,3,5-trien-3-yl]phenyl]aniline
CID 76816184
(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
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
N-[(1E,3E)-4-[4-[4-[(2E,3Z)-2-ethylidene-3-[2-[4-(5-phenylthiophen-2-yl)cyclohexa-2,4-dien-1-yl]ethylidene]-1-benzofuran-5-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]anilino]phenyl]hexa-1,3,5-trienyl]-4-methyl-N-phenylaniline
CID 117904439
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
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 153277370
4-[5-[4-[[2,6-dimethoxy-4-[5-[4-[octyl(propyl)amino]phenyl]thiophen-2-yl]phenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N-octylaniline;methanol
CID 153387925
4-[5-[4-[[4-[5-[4-(dioctylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dioctylaniline
CID 156324755

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline (CID 167296544) is N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline is COc1cccc(OC)c1C1c2sc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)cc2P(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)sc21.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline?
The InChIKey is YRLVYFHDGQRCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N2O2PS2/c1-62-50-29-18-30-51(63-2)56(50)57-58-52(39-54(65-58)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)64(49-27-16-7-17-28-49)53-40-55(66-59(53)57)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-21,23-25,27-40,44,46,57H,22,26H2,1-2H3.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline?
N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline has a molecular weight of 913.16 g/mol, XLogP of 14.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-4-[11-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-8-(2,6-dimethoxyphenyl)-2-phenyl-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]-N-phenylaniline is sourced from PubChem (CID 167296544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).