CID 145169975

C51H33F3N2O4S4 — CID 145169975

IUPAC—
SMILESO=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.SS
InChIInChI=1S/C51H31F3N2O4S2.H2S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50;1-2/h1-31H;1-2H
InChIKeyASAJODICANVZJC-UHFFFAOYSA-N
MW923.10 g/mol
LogP16.19
Rot. Bonds8

About CID 145169975

CID 145169975 (PubChem CID 145169975) has the molecular formula C51H33F3N2O4S4 and a molecular weight of 923.10 g/mol.

Molecular Properties

Compound NameCID 145169975
PubChem CID145169975
Molecular FormulaC51H33F3N2O4S4
Molecular Weight923.10 g/mol
Exact Mass922.13
IUPAC Name—
SMILESO=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.SS
InChIInChI=1S/C51H31F3N2O4S2.H2S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50;1-2/h1-31H;1-2H
InChIKeyASAJODICANVZJC-UHFFFAOYSA-N
XLogP16.19
TPSA62.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.10
LogP ≤ 516.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145169975?
The IUPAC name of CID 145169975 (CID 145169975) is not available.
What is the SMILES notation for CID 145169975?
The canonical SMILES for CID 145169975 is O=S(=O)(Oc1cc(N(c2ccc3ccccc3c2)c2ccc3oc4ccccc4c3c2)ccc1N(c1ccc2ccccc2c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.SS.
What is the InChIKey of CID 145169975?
The InChIKey is ASAJODICANVZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31F3N2O4S2.H2S2/c52-51(53,54)62(57,58)60-48-31-40(55(36-19-17-32-9-1-3-11-34(32)27-36)38-22-25-47-43(29-38)41-13-5-7-15-46(41)59-47)21-24-45(48)56(37-20-18-33-10-2-4-12-35(33)28-37)39-23-26-50-44(30-39)42-14-6-8-16-49(42)61-50;1-2/h1-31H;1-2H.
What are the key properties of CID 145169975?
CID 145169975 has a molecular weight of 923.10 g/mol, XLogP of 16.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145169975 is sourced from PubChem (CID 145169975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).