CID 176624676

C59H44N2O3PS2 — CID 176624676

IUPAC—
SMILESCOc1cccc(CO)c1[C]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H44N2O3PS2/c1-64-51-29-17-18-43(40-62)56(51)57-58-52(38-54(66-58)41-30-34-48(35-31-41)60(44-19-7-2-8-20-44)45-21-9-3-10-22-45)65(63,50-27-15-6-16-28-50)53-39-55(67-59(53)57)42-32-36-49(37-33-42)61(46-23-11-4-12-24-46)47-25-13-5-14-26-47/h2-39,62H,40H2,1H3
InChIKeySJGFOZUXHABNEZ-UHFFFAOYSA-N
MW924.12 g/mol
LogP14.56
Rot. Bonds12

About CID 176624676

CID 176624676 (PubChem CID 176624676) has the molecular formula C59H44N2O3PS2 and a molecular weight of 924.12 g/mol.

Molecular Properties

Compound NameCID 176624676
PubChem CID176624676
Molecular FormulaC59H44N2O3PS2
Molecular Weight924.12 g/mol
Exact Mass923.25
IUPAC Name—
SMILESCOc1cccc(CO)c1[C]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21
InChIInChI=1S/C59H44N2O3PS2/c1-64-51-29-17-18-43(40-62)56(51)57-58-52(38-54(66-58)41-30-34-48(35-31-41)60(44-19-7-2-8-20-44)45-21-9-3-10-22-45)65(63,50-27-15-6-16-28-50)53-39-55(67-59(53)57)42-32-36-49(37-33-42)61(46-23-11-4-12-24-46)47-25-13-5-14-26-47/h2-39,62H,40H2,1H3
InChIKeySJGFOZUXHABNEZ-UHFFFAOYSA-N
XLogP14.56
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.12
LogP ≤ 514.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-(2-(4',5'-bis(4-(bis(4-methoxyphenyl)amino)phenyl)-[2,2'-bithiophen]-5-yl)-1-cyanovinyl)phosphonic acid
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1-[2-[5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]thiophen-2-yl]ethenyl]naphthalen-2-ol
CID 57615169
N-(4-tert-butylphenyl)-N-[4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(2-decoxy-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]phenyl]-4-methylaniline
CID 58825518
N-[4-[5-[5-(2-ethylhexoxy)-2-methoxy-4-(5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-hexyl-N-(4-phenylphenyl)aniline
CID 58825935
1-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]naphthalen-2-ol
CID 71023792
N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine
CID 118302713
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
3-hydroxy-6-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]benzene-1,2-dicarbonitrile
CID 141704103
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
[6-[5-[4-[4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]anilino]phenyl]-3-methylthiophen-2-yl]-1-benzothiophen-2-yl]methanol
CID 151994395
[4-[4-(hydroxymethyl)-N-[4-[4-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-5-[(E)-2-[4-[(E)-2-[3-[4-[4-(hydroxymethyl)-N-(4-methoxyphenyl)anilino]phenyl]-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]ethenyl]phenyl]ethenyl]thiophen-2-yl]phenyl]anilino]phenyl]methanol
CID 157441619
[4-[4-(hydroxymethyl)-N-[4-[5-[(E)-2-[4-[(E)-2-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]ethenyl]phenyl]ethenyl]thiophen-2-yl]phenyl]anilino]phenyl]methanol
CID 158067866

Frequently Asked Questions

What is the IUPAC name of CID 176624676?
The IUPAC name of CID 176624676 (CID 176624676) is not available.
What is the SMILES notation for CID 176624676?
The canonical SMILES for CID 176624676 is COc1cccc(CO)c1[C]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.
What is the InChIKey of CID 176624676?
The InChIKey is SJGFOZUXHABNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N2O3PS2/c1-64-51-29-17-18-43(40-62)56(51)57-58-52(38-54(66-58)41-30-34-48(35-31-41)60(44-19-7-2-8-20-44)45-21-9-3-10-22-45)65(63,50-27-15-6-16-28-50)53-39-55(67-59(53)57)42-32-36-49(37-33-42)61(46-23-11-4-12-24-46)47-25-13-5-14-26-47/h2-39,62H,40H2,1H3.
What are the key properties of CID 176624676?
CID 176624676 has a molecular weight of 924.12 g/mol, XLogP of 14.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176624676 is sourced from PubChem (CID 176624676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).