4-[11-[4-(diethylamino)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,N-diethylaniline

C43H45N2O2PS2 — CID 167296536

IUPAC4-[11-[4-(diethylamino)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,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3c2ccccc2)cc1
InChIInChI=1S/C43H45N2O2PS2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-42(49-38)41(40-34(46-5)17-14-18-35(40)47-6)43-37(48(36)33-15-12-11-13-16-33)28-39(50-43)30-21-25-32(26-22-30)45(9-3)10-4/h11-28,41H,7-10H2,1-6H3
InChIKeyDZCICYVLLGVGIY-UHFFFAOYSA-N
MW716.95 g/mol
LogP10.10
Rot. Bonds12

About 4-[11-[4-(diethylamino)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,N-diethylaniline

4-[11-[4-(diethylamino)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,N-diethylaniline (PubChem CID 167296536) has the molecular formula C43H45N2O2PS2 and a molecular weight of 716.95 g/mol. Its IUPAC name is 4-[11-[4-(diethylamino)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,N-diethylaniline.

Molecular Properties

Compound Name4-[11-[4-(diethylamino)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,N-diethylaniline
PubChem CID167296536
Molecular FormulaC43H45N2O2PS2
Molecular Weight716.95 g/mol
Exact Mass716.27
IUPAC Name4-[11-[4-(diethylamino)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,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3c2ccccc2)cc1
InChIInChI=1S/C43H45N2O2PS2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-42(49-38)41(40-34(46-5)17-14-18-35(40)47-6)43-37(48(36)33-15-12-11-13-16-33)28-39(50-43)30-21-25-32(26-22-30)45(9-3)10-4/h11-28,41H,7-10H2,1-6H3
InChIKeyDZCICYVLLGVGIY-UHFFFAOYSA-N
XLogP10.10
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.95
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[11-[4-(diethylamino)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,N-diethylaniline 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
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-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-dimethylthiophen-2-yl]-3,4-dimethylthiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
CID 122634734
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 4-[11-[4-(diethylamino)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,N-diethylaniline?
The IUPAC name of 4-[11-[4-(diethylamino)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,N-diethylaniline (CID 167296536) is 4-[11-[4-(diethylamino)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,N-diethylaniline.
What is the SMILES notation for 4-[11-[4-(diethylamino)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,N-diethylaniline?
The canonical SMILES for 4-[11-[4-(diethylamino)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,N-diethylaniline is CCN(CC)c1ccc(-c2cc3c(s2)C(c2c(OC)cccc2OC)c2sc(-c4ccc(N(CC)CC)cc4)cc2P3c2ccccc2)cc1.
What is the InChIKey of 4-[11-[4-(diethylamino)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,N-diethylaniline?
The InChIKey is DZCICYVLLGVGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N2O2PS2/c1-7-44(8-2)31-23-19-29(20-24-31)38-27-36-42(49-38)41(40-34(46-5)17-14-18-35(40)47-6)43-37(48(36)33-15-12-11-13-16-33)28-39(50-43)30-21-25-32(26-22-30)45(9-3)10-4/h11-28,41H,7-10H2,1-6H3.
What are the key properties of 4-[11-[4-(diethylamino)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,N-diethylaniline?
4-[11-[4-(diethylamino)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,N-diethylaniline has a molecular weight of 716.95 g/mol, XLogP of 10.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-[4-(diethylamino)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,N-diethylaniline is sourced from PubChem (CID 167296536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).