CID 161018771

C51H46F4N6O10S2 — CID 161018771

IUPAC—
SMILESC.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3ccccc3F)c2cc1F.Cc1cc2c3c4cccnc4oc(=NS(=O)(=O)C4CC4)c3n(Cc3ccccc3F)c2cc1F.OOO
InChIInChI=1S/C25H21F2N3O4S.C25H19F2N3O3S.CH4.H2O3/c1-14-11-18-21(12-20(14)27)30(13-15-5-2-3-7-19(15)26)23(22(18)17-6-4-10-28-24(17)31)25(32)29-35(33,34)16-8-9-16;1-14-11-18-21(12-20(14)27)30(13-15-5-2-3-7-19(15)26)23-22(18)17-6-4-10-28-24(17)33-25(23)29-34(31,32)16-8-9-16;;1-3-2/h2-7,10-12,16H,8-9,13H2,1H3,(H,28,31)(H,29,32);2-7,10-12,16H,8-9,13H2,1H3;1H4;1-2H
InChIKeyTYBSHYKEYBDEKX-UHFFFAOYSA-N
MW1043.09 g/mol
LogP9.40
Rot. Bonds10

About CID 161018771

CID 161018771 (PubChem CID 161018771) has the molecular formula C51H46F4N6O10S2 and a molecular weight of 1043.09 g/mol.

Molecular Properties

Compound NameCID 161018771
PubChem CID161018771
Molecular FormulaC51H46F4N6O10S2
Molecular Weight1043.09 g/mol
Exact Mass1042.27
IUPAC Name—
SMILESC.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3ccccc3F)c2cc1F.Cc1cc2c3c4cccnc4oc(=NS(=O)(=O)C4CC4)c3n(Cc3ccccc3F)c2cc1F.OOO
InChIInChI=1S/C25H21F2N3O4S.C25H19F2N3O3S.CH4.H2O3/c1-14-11-18-21(12-20(14)27)30(13-15-5-2-3-7-19(15)26)23(22(18)17-6-4-10-28-24(17)31)25(32)29-35(33,34)16-8-9-16;1-14-11-18-21(12-20(14)27)30(13-15-5-2-3-7-19(15)26)23-22(18)17-6-4-10-28-24(17)33-25(23)29-34(31,32)16-8-9-16;;1-3-2/h2-7,10-12,16H,8-9,13H2,1H3,(H,28,31)(H,29,32);2-7,10-12,16H,8-9,13H2,1H3;1H4;1-2H
InChIKeyTYBSHYKEYBDEKX-UHFFFAOYSA-N
XLogP9.40
TPSA228.18 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.09
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161018771?
The IUPAC name of CID 161018771 (CID 161018771) is not available.
What is the SMILES notation for CID 161018771?
The canonical SMILES for CID 161018771 is C.Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)NS(=O)(=O)C3CC3)n(Cc3ccccc3F)c2cc1F.Cc1cc2c3c4cccnc4oc(=NS(=O)(=O)C4CC4)c3n(Cc3ccccc3F)c2cc1F.OOO.
What is the InChIKey of CID 161018771?
The InChIKey is TYBSHYKEYBDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4S.C25H19F2N3O3S.CH4.H2O3/c1-14-11-18-21(12-20(14)27)30(13-15-5-2-3-7-19(15)26)23(22(18)17-6-4-10-28-24(17)31)25(32)29-35(33,34)16-8-9-16;1-14-11-18-21(12-20(14)27)30(13-15-5-2-3-7-19(15)26)23-22(18)17-6-4-10-28-24(17)33-25(23)29-34(31,32)16-8-9-16;;1-3-2/h2-7,10-12,16H,8-9,13H2,1H3,(H,28,31)(H,29,32);2-7,10-12,16H,8-9,13H2,1H3;1H4;1-2H.
What are the key properties of CID 161018771?
CID 161018771 has a molecular weight of 1043.09 g/mol, XLogP of 9.40, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161018771 is sourced from PubChem (CID 161018771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).