CID 165019510

C68H90BF3N12NaO7S — CID 165019510

IUPAC—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1[nH]nc2ccc(C3=CCC(C)CN3C(=O)OC(C)(C)C)cc12.Cc1[nH]nc2ccc(C3=NCC(C)CC3)cc12.Cc1[nH]nc2ccc([C@@H]3CC[C@@H](C)CN3)cc12.Cc1ccc2n[nH]c(C)c2c1.[B].[H-].[Na+]
InChIInChI=1S/C19H25N3O2.C14H19N3.C14H17N3.C12H18F3NO5S.C9H10N2.B.Na.H/c1-12-6-9-17(22(11-12)18(23)24-19(3,4)5)14-7-8-16-15(10-14)13(2)20-21-16;2*1-9-3-5-13(15-8-9)11-4-6-14-12(7-11)10(2)16-17-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-6-3-4-9-8(5-6)7(2)10-11-9;;;/h7-10,12H,6,11H2,1-5H3,(H,20,21);4,6-7,9,13,15H,3,5,8H2,1-2H3,(H,16,17);4,6-7,9H,3,5,8H2,1-2H3,(H,16,17);6,8H,5,7H2,1-4H3;3-5H,1-2H3,(H,10,11);;;/q;;;;;;+1;-1/t;9-,13+;;;;;;/m.1....../s1
InChIKeyPJWHCCWECWDSBQ-DLSCIIMVSA-N
MW1310.41 g/mol
LogP12.40
Rot. Bonds5

About CID 165019510

CID 165019510 (PubChem CID 165019510) has the molecular formula C68H90BF3N12NaO7S and a molecular weight of 1310.41 g/mol.

Molecular Properties

Compound NameCID 165019510
PubChem CID165019510
Molecular FormulaC68H90BF3N12NaO7S
Molecular Weight1310.41 g/mol
Exact Mass1309.67
IUPAC Name—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1[nH]nc2ccc(C3=CCC(C)CN3C(=O)OC(C)(C)C)cc12.Cc1[nH]nc2ccc(C3=NCC(C)CC3)cc12.Cc1[nH]nc2ccc([C@@H]3CC[C@@H](C)CN3)cc12.Cc1ccc2n[nH]c(C)c2c1.[B].[H-].[Na+]
InChIInChI=1S/C19H25N3O2.C14H19N3.C14H17N3.C12H18F3NO5S.C9H10N2.B.Na.H/c1-12-6-9-17(22(11-12)18(23)24-19(3,4)5)14-7-8-16-15(10-14)13(2)20-21-16;2*1-9-3-5-13(15-8-9)11-4-6-14-12(7-11)10(2)16-17-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-6-3-4-9-8(5-6)7(2)10-11-9;;;/h7-10,12H,6,11H2,1-5H3,(H,20,21);4,6-7,9,13,15H,3,5,8H2,1-2H3,(H,16,17);4,6-7,9H,3,5,8H2,1-2H3,(H,16,17);6,8H,5,7H2,1-4H3;3-5H,1-2H3,(H,10,11);;;/q;;;;;;+1;-1/t;9-,13+;;;;;;/m.1....../s1
InChIKeyPJWHCCWECWDSBQ-DLSCIIMVSA-N
XLogP12.40
TPSA241.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.41
LogP ≤ 512.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 165019510 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 165019510?
The IUPAC name of CID 165019510 (CID 165019510) is not available.
What is the SMILES notation for CID 165019510?
The canonical SMILES for CID 165019510 is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1[nH]nc2ccc(C3=CCC(C)CN3C(=O)OC(C)(C)C)cc12.Cc1[nH]nc2ccc(C3=NCC(C)CC3)cc12.Cc1[nH]nc2ccc([C@@H]3CC[C@@H](C)CN3)cc12.Cc1ccc2n[nH]c(C)c2c1.[B].[H-].[Na+].
What is the InChIKey of CID 165019510?
The InChIKey is PJWHCCWECWDSBQ-DLSCIIMVSA-N. The full InChI is InChI=1S/C19H25N3O2.C14H19N3.C14H17N3.C12H18F3NO5S.C9H10N2.B.Na.H/c1-12-6-9-17(22(11-12)18(23)24-19(3,4)5)14-7-8-16-15(10-14)13(2)20-21-16;2*1-9-3-5-13(15-8-9)11-4-6-14-12(7-11)10(2)16-17-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-6-3-4-9-8(5-6)7(2)10-11-9;;;/h7-10,12H,6,11H2,1-5H3,(H,20,21);4,6-7,9,13,15H,3,5,8H2,1-2H3,(H,16,17);4,6-7,9H,3,5,8H2,1-2H3,(H,16,17);6,8H,5,7H2,1-4H3;3-5H,1-2H3,(H,10,11);;;/q;;;;;;+1;-1/t;9-,13+;;;;;;/m.1....../s1.
What are the key properties of CID 165019510?
CID 165019510 has a molecular weight of 1310.41 g/mol, XLogP of 12.40, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165019510 is sourced from PubChem (CID 165019510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).