CID 176624684

C59H44N2O3PS2+ — CID 176624684

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/q+1
InChIKeyITORWAUGJZBFOK-UHFFFAOYSA-N
MW924.12 g/mol
LogP14.56
Rot. Bonds12

About CID 176624684

CID 176624684 (PubChem CID 176624684) has the molecular formula C59H44N2O3PS2+ and a molecular weight of 924.12 g/mol.

Molecular Properties

Compound NameCID 176624684
PubChem CID176624684
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/q+1
InChIKeyITORWAUGJZBFOK-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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176624684?
The IUPAC name of CID 176624684 (CID 176624684) is not available.
What is the SMILES notation for CID 176624684?
The canonical SMILES for CID 176624684 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 176624684?
The InChIKey is ITORWAUGJZBFOK-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/q+1.
What are the key properties of CID 176624684?
CID 176624684 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 176624684 is sourced from PubChem (CID 176624684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).