CID 175869256

C62H44F3N2O7PS2 — CID 175869256

IUPAC—
SMILESCOc1cc(C(=O)O)cc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C60H43N2O5PS2.C2HF3O2/c1-66-50-36-42(60(63)64)37-51(67-2)56(50)57-58-52(38-54(69-58)40-28-32-47(33-29-40)61(43-18-8-3-9-19-43)44-20-10-4-11-21-44)68(65,49-26-16-7-17-27-49)53-39-55(70-59(53)57)41-30-34-48(35-31-41)62(45-22-12-5-13-23-45)46-24-14-6-15-25-46;3-2(4,5)1(6)7/h3-39H,1-2H3;(H,6,7)
InChIKeyPFHKPUVNAWYPQC-UHFFFAOYSA-N
MW1081.14 g/mol
LogP14.07
Rot. Bonds13

About CID 175869256

CID 175869256 (PubChem CID 175869256) has the molecular formula C62H44F3N2O7PS2 and a molecular weight of 1081.14 g/mol.

Molecular Properties

Compound NameCID 175869256
PubChem CID175869256
Molecular FormulaC62H44F3N2O7PS2
Molecular Weight1081.14 g/mol
Exact Mass1080.23
IUPAC Name—
SMILESCOc1cc(C(=O)O)cc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C60H43N2O5PS2.C2HF3O2/c1-66-50-36-42(60(63)64)37-51(67-2)56(50)57-58-52(38-54(69-58)40-28-32-47(33-29-40)61(43-18-8-3-9-19-43)44-20-10-4-11-21-44)68(65,49-26-16-7-17-27-49)53-39-55(70-59(53)57)41-30-34-48(35-31-41)62(45-22-12-5-13-23-45)46-24-14-6-15-25-46;3-2(4,5)1(6)7/h3-39H,1-2H3;(H,6,7)
InChIKeyPFHKPUVNAWYPQC-UHFFFAOYSA-N
XLogP14.07
TPSA119.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.14
LogP ≤ 514.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 175869256?
The IUPAC name of CID 175869256 (CID 175869256) is not available.
What is the SMILES notation for CID 175869256?
The canonical SMILES for CID 175869256 is COc1cc(C(=O)O)cc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc21.O=C([O-])C(F)(F)F.
What is the InChIKey of CID 175869256?
The InChIKey is PFHKPUVNAWYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43N2O5PS2.C2HF3O2/c1-66-50-36-42(60(63)64)37-51(67-2)56(50)57-58-52(38-54(69-58)40-28-32-47(33-29-40)61(43-18-8-3-9-19-43)44-20-10-4-11-21-44)68(65,49-26-16-7-17-27-49)53-39-55(70-59(53)57)41-30-34-48(35-31-41)62(45-22-12-5-13-23-45)46-24-14-6-15-25-46;3-2(4,5)1(6)7/h3-39H,1-2H3;(H,6,7).
What are the key properties of CID 175869256?
CID 175869256 has a molecular weight of 1081.14 g/mol, XLogP of 14.07, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175869256 is sourced from PubChem (CID 175869256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).