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

C59H45N2O3PS2 — CID 167296541

IUPAC8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol
SMILESCOc1cccc(OC)c1C1(O)c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H45N2O3PS2/c1-63-50-29-18-30-51(64-2)56(50)59(62)57-52(39-54(66-57)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(49-27-16-7-17-28-49)53-40-55(67-58(53)59)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-40,62H,1-2H3
InChIKeyRLVYZQUBJYRMAW-UHFFFAOYSA-N
MW925.13 g/mol
LogP14.46
Rot. Bonds12

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

8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol (PubChem CID 167296541) has the molecular formula C59H45N2O3PS2 and a molecular weight of 925.13 g/mol. Its IUPAC name is 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol.

Molecular Properties

Compound Name8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol
PubChem CID167296541
Molecular FormulaC59H45N2O3PS2
Molecular Weight925.13 g/mol
Exact Mass924.26
IUPAC Name8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol
SMILESCOc1cccc(OC)c1C1(O)c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H45N2O3PS2/c1-63-50-29-18-30-51(64-2)56(50)59(62)57-52(39-54(66-57)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(49-27-16-7-17-28-49)53-40-55(67-58(53)59)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-40,62H,1-2H3
InChIKeyRLVYZQUBJYRMAW-UHFFFAOYSA-N
XLogP14.46
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.13
LogP ≤ 514.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 175869258
CID 175869258
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CID 175869261
(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
(E)-2-cyano-3-[5-[4-[4-(2,4-dimethoxyphenyl)-N-[4-(2,4-dimethoxyphenyl)phenyl]anilino]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 101884262
4-[5-[4-[4-[3,4-diethyl-5-(4-hydroxyphenyl)thiophen-2-yl]-N-[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-3,4-diethylthiophen-2-yl]phenol
CID 121315657
4-[5-[4-[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]-N-[4-[3,4-diethyl-5-(4-methoxyphenyl)thiophen-2-yl]phenyl]anilino]phenyl]-3,4-diethylthiophen-2-yl]phenol
CID 145071325
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
N-[4-[8-(2,6-dimethoxyphenyl)-11-[4-(2-methyl-N-(2-methylphenyl)anilino)phenyl]-2-oxo-2-phenyl-6,10-dithia-2lambda5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-5-yl]phenyl]-2-methyl-N-phenylaniline
CID 163701986

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol?
The IUPAC name of 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol (CID 167296541) is 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol.
What is the SMILES notation for 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol?
The canonical SMILES for 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol is COc1cccc(OC)c1C1(O)c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.
What is the InChIKey of 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol?
The InChIKey is RLVYZQUBJYRMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45N2O3PS2/c1-63-50-29-18-30-51(64-2)56(50)59(62)57-52(39-54(66-57)41-31-35-47(36-32-41)60(43-19-8-3-9-20-43)44-21-10-4-11-22-44)65(49-27-16-7-17-28-49)53-40-55(67-58(53)59)42-33-37-48(38-34-42)61(45-23-12-5-13-24-45)46-25-14-6-15-26-46/h3-40,62H,1-2H3.
What are the key properties of 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol?
8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol has a molecular weight of 925.13 g/mol, XLogP of 14.46, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dimethoxyphenyl)-2-phenyl-5,11-bis[4-(N-phenylanilino)phenyl]-6,10-dithia-2-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraen-8-ol is sourced from PubChem (CID 167296541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).