CID 58693268

C56H37F6O5S+ — CID 58693268

IUPAC—
SMILES[CH2+]c1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H36F6O5S/c1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41/h3-33H,1H2,2H3/p+1
InChIKeyMBZIAZRDEHGWLQ-UHFFFAOYSA-O
MW935.96 g/mol
LogP14.82
Rot. Bonds13

About CID 58693268

CID 58693268 (PubChem CID 58693268) has the molecular formula C56H37F6O5S+ and a molecular weight of 935.96 g/mol.

Molecular Properties

Compound NameCID 58693268
PubChem CID58693268
Molecular FormulaC56H37F6O5S+
Molecular Weight935.96 g/mol
Exact Mass935.23
IUPAC Name—
SMILES[CH2+]c1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C56H36F6O5S/c1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41/h3-33H,1H2,2H3/p+1
InChIKeyMBZIAZRDEHGWLQ-UHFFFAOYSA-O
XLogP14.82
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.96
LogP ≤ 514.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58693268?
The IUPAC name of CID 58693268 (CID 58693268) is not available.
What is the SMILES notation for CID 58693268?
The canonical SMILES for CID 58693268 is [CH2+]c1ccc(C(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(C(=O)c6ccc(-c7ccc(C)c(C(=O)c8ccc(S)cc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of CID 58693268?
The InChIKey is MBZIAZRDEHGWLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H36F6O5S/c1-34-3-6-37(7-4-34)51(63)39-13-23-45(24-14-39)66-47-27-19-43(20-28-47)54(55(57,58)59,56(60,61)62)44-21-29-48(30-22-44)67-46-25-15-40(16-26-46)52(64)38-11-9-36(10-12-38)42-8-5-35(2)50(33-42)53(65)41-17-31-49(68)32-18-41/h3-33H,1H2,2H3/p+1.
What are the key properties of CID 58693268?
CID 58693268 has a molecular weight of 935.96 g/mol, XLogP of 14.82, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58693268 is sourced from PubChem (CID 58693268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).