CID 145116484

C29H22F3N4O4S2+ — CID 145116484

IUPAC—
SMILESN[S+](=O)(O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)c(F)c1
InChIInChI=1S/C29H21F3N4O4S2/c30-19-7-3-15(4-8-19)21-12-18(6-10-23(21)31)26-22(11-17-5-9-20(13-24(17)32)42(33,39)40)27(16-1-2-16)36(35-26)29-34-25(14-41-29)28(37)38/h3-10,12-14,16H,1-2,11H2,(H3-,33,37,38,39,40)/p+1
InChIKeyCTGREQSPTBWIEQ-UHFFFAOYSA-O
MW611.65 g/mol
LogP6.45
Rot. Bonds8

About CID 145116484

CID 145116484 (PubChem CID 145116484) has the molecular formula C29H22F3N4O4S2+ and a molecular weight of 611.65 g/mol.

Molecular Properties

Compound NameCID 145116484
PubChem CID145116484
Molecular FormulaC29H22F3N4O4S2+
Molecular Weight611.65 g/mol
Exact Mass611.10
IUPAC Name—
SMILESN[S+](=O)(O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)c(F)c1
InChIInChI=1S/C29H21F3N4O4S2/c30-19-7-3-15(4-8-19)21-12-18(6-10-23(21)31)26-22(11-17-5-9-20(13-24(17)32)42(33,39)40)27(16-1-2-16)36(35-26)29-34-25(14-41-29)28(37)38/h3-10,12-14,16H,1-2,11H2,(H3-,33,37,38,39,40)/p+1
InChIKeyCTGREQSPTBWIEQ-UHFFFAOYSA-O
XLogP6.45
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 145116484?
The IUPAC name of CID 145116484 (CID 145116484) is not available.
What is the SMILES notation for CID 145116484?
The canonical SMILES for CID 145116484 is N[S+](=O)(O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(F)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2CC2)c(F)c1.
What is the InChIKey of CID 145116484?
The InChIKey is CTGREQSPTBWIEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H21F3N4O4S2/c30-19-7-3-15(4-8-19)21-12-18(6-10-23(21)31)26-22(11-17-5-9-20(13-24(17)32)42(33,39)40)27(16-1-2-16)36(35-26)29-34-25(14-41-29)28(37)38/h3-10,12-14,16H,1-2,11H2,(H3-,33,37,38,39,40)/p+1.
What are the key properties of CID 145116484?
CID 145116484 has a molecular weight of 611.65 g/mol, XLogP of 6.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145116484 is sourced from PubChem (CID 145116484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).