CID 175869255

C59H44N2O3PS2+ — CID 175869255

IUPAC—
SMILESCOc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H44N2O3PS2/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/h3-40H,1-2H3/q+1
InChIKeyBQUXYKFUPBFMCH-UHFFFAOYSA-N
MW924.12 g/mol
LogP15.07
Rot. Bonds12

About CID 175869255

CID 175869255 (PubChem CID 175869255) has the molecular formula C59H44N2O3PS2+ and a molecular weight of 924.12 g/mol.

Molecular Properties

Compound NameCID 175869255
PubChem CID175869255
Molecular FormulaC59H44N2O3PS2+
Molecular Weight924.12 g/mol
Exact Mass923.25
IUPAC Name—
SMILESCOc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H44N2O3PS2/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/h3-40H,1-2H3/q+1
InChIKeyBQUXYKFUPBFMCH-UHFFFAOYSA-N
XLogP15.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.12
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thieno[3,2-b]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132520024
(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-[4-[4-(3-methoxy-5-methylthiophen-2-yl)-N-[4-(3-methoxy-5-methylthiophen-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(3-methoxy-5-methylthiophen-2-yl)phenyl]aniline
CID 90058088
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

Frequently Asked Questions

What is the IUPAC name of CID 175869255?
The IUPAC name of CID 175869255 (CID 175869255) is not available.
What is the SMILES notation for CID 175869255?
The canonical SMILES for CID 175869255 is COc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.
What is the InChIKey of CID 175869255?
The InChIKey is BQUXYKFUPBFMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2O3PS2/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/h3-40H,1-2H3/q+1.
What are the key properties of CID 175869255?
CID 175869255 has a molecular weight of 924.12 g/mol, XLogP of 15.07, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175869255 is sourced from PubChem (CID 175869255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).