CID 175869258

C65H52F3N2O5PS2 — CID 175869258

IUPAC—
SMILESCOc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C63H52N2O3PS2.C2HF3O2/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;3-2(4,5)1(6)7/h7-40H,1-6H3;(H,6,7)/q+1;/p-1
InChIKeyQLHUEFUDZNGQCW-UHFFFAOYSA-M
MW1093.24 g/mol
LogP15.60
Rot. Bonds12

About CID 175869258

CID 175869258 (PubChem CID 175869258) has the molecular formula C65H52F3N2O5PS2 and a molecular weight of 1093.24 g/mol.

Molecular Properties

Compound NameCID 175869258
PubChem CID175869258
Molecular FormulaC65H52F3N2O5PS2
Molecular Weight1093.24 g/mol
Exact Mass1092.30
IUPAC Name—
SMILESCOc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21.O=C([O-])C(F)(F)F
InChIInChI=1S/C63H52N2O3PS2.C2HF3O2/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;3-2(4,5)1(6)7/h7-40H,1-6H3;(H,6,7)/q+1;/p-1
InChIKeyQLHUEFUDZNGQCW-UHFFFAOYSA-M
XLogP15.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.24
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 175869258?
The IUPAC name of CID 175869258 (CID 175869258) is not available.
What is the SMILES notation for CID 175869258?
The canonical SMILES for CID 175869258 is COc1cccc(OC)c1[C+]1c2sc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)cc2P(=O)(c2ccccc2)c2cc(-c3ccc(N(c4ccccc4C)c4ccccc4C)cc3)sc21.O=C([O-])C(F)(F)F.
What is the InChIKey of CID 175869258?
The InChIKey is QLHUEFUDZNGQCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C63H52N2O3PS2.C2HF3O2/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;3-2(4,5)1(6)7/h7-40H,1-6H3;(H,6,7)/q+1;/p-1.
What are the key properties of CID 175869258?
CID 175869258 has a molecular weight of 1093.24 g/mol, XLogP of 15.60, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175869258 is sourced from PubChem (CID 175869258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).