CID 175869259

C63H52N2O3PS2+ — CID 175869259

IUPAC—
SMILESCOc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21
InChIInChI=1S/C63H52N2O3PS2/c1-41-19-10-14-25-50(41)64(51-26-15-11-20-42(51)2)47-35-31-45(32-36-47)58-39-56-62(70-58)61(60-54(67-5)29-18-30-55(60)68-6)63-57(69(56,66)49-23-8-7-9-24-49)40-59(71-63)46-33-37-48(38-34-46)65(52-27-16-12-21-43(52)3)53-28-17-13-22-44(53)4/h7-40H,1-6H3/q+1
InChIKeyQNOGLCOJBYDSIV-UHFFFAOYSA-N
MW980.23 g/mol
LogP16.31
Rot. Bonds12

About CID 175869259

CID 175869259 (PubChem CID 175869259) has the molecular formula C63H52N2O3PS2+ and a molecular weight of 980.23 g/mol.

Molecular Properties

Compound NameCID 175869259
PubChem CID175869259
Molecular FormulaC63H52N2O3PS2+
Molecular Weight980.23 g/mol
Exact Mass979.32
IUPAC Name—
SMILESCOc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21
InChIInChI=1S/C63H52N2O3PS2/c1-41-19-10-14-25-50(41)64(51-26-15-11-20-42(51)2)47-35-31-45(32-36-47)58-39-56-62(70-58)61(60-54(67-5)29-18-30-55(60)68-6)63-57(69(56,66)49-23-8-7-9-24-49)40-59(71-63)46-33-37-48(38-34-46)65(52-27-16-12-21-43(52)3)53-28-17-13-22-44(53)4/h7-40H,1-6H3/q+1
InChIKeyQNOGLCOJBYDSIV-UHFFFAOYSA-N
XLogP16.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.23
LogP ≤ 516.31
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
(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
(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-[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-[[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 CID 175869259?
The IUPAC name of CID 175869259 (CID 175869259) is not available.
What is the SMILES notation for CID 175869259?
The canonical SMILES for CID 175869259 is COc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21.
What is the InChIKey of CID 175869259?
The InChIKey is QNOGLCOJBYDSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52N2O3PS2/c1-41-19-10-14-25-50(41)64(51-26-15-11-20-42(51)2)47-35-31-45(32-36-47)58-39-56-62(70-58)61(60-54(67-5)29-18-30-55(60)68-6)63-57(69(56,66)49-23-8-7-9-24-49)40-59(71-63)46-33-37-48(38-34-46)65(52-27-16-12-21-43(52)3)53-28-17-13-22-44(53)4/h7-40H,1-6H3/q+1.
What are the key properties of CID 175869259?
CID 175869259 has a molecular weight of 980.23 g/mol, XLogP of 16.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175869259 is sourced from PubChem (CID 175869259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).