CID 165104916

C81H101B2BrF3N9NaO9S — CID 165104916

IUPAC—
SMILESBrc1ccc2[nH]ccc2c1.CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ccc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]ccc3c2)=NC1.CC1CCC(c2ccc3[nH]ccc3c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C19H24N2O2.C14H18BNO2.C14H18N2.C14H16N2.C12H18F3NO5S.C8H6BrN.B.Na.H/c1-13-5-8-17(21(12-13)18(22)23-19(2,3)4)15-6-7-16-14(11-15)9-10-20-16;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;2*1-10-2-4-14(16-9-10)11-3-5-13-12(8-11)6-7-15-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;9-7-1-2-8-6(5-7)3-4-10-8;;;/h6-11,13,20H,5,12H2,1-4H3;5-9,16H,1-4H3;3,5-8,10,14-16H,2,4,9H2,1H3;3,5-8,10,15H,2,4,9H2,1H3;6,8H,5,7H2,1-4H3;1-5,10H;;;/q;;;;;;;+1;-1
InChIKeyLDWXRYKTWIQSEO-UHFFFAOYSA-N
MW1558.33 g/mol
LogP16.51
Rot. Bonds6

About CID 165104916

CID 165104916 (PubChem CID 165104916) has the molecular formula C81H101B2BrF3N9NaO9S and a molecular weight of 1558.33 g/mol.

Molecular Properties

Compound NameCID 165104916
PubChem CID165104916
Molecular FormulaC81H101B2BrF3N9NaO9S
Molecular Weight1558.33 g/mol
Exact Mass1556.67
IUPAC Name—
SMILESBrc1ccc2[nH]ccc2c1.CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ccc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]ccc3c2)=NC1.CC1CCC(c2ccc3[nH]ccc3c2)NC1.[B].[H-].[Na+]
InChIInChI=1S/C19H24N2O2.C14H18BNO2.C14H18N2.C14H16N2.C12H18F3NO5S.C8H6BrN.B.Na.H/c1-13-5-8-17(21(12-13)18(22)23-19(2,3)4)15-6-7-16-14(11-15)9-10-20-16;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;2*1-10-2-4-14(16-9-10)11-3-5-13-12(8-11)6-7-15-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;9-7-1-2-8-6(5-7)3-4-10-8;;;/h6-11,13,20H,5,12H2,1-4H3;5-9,16H,1-4H3;3,5-8,10,14-16H,2,4,9H2,1H3;3,5-8,10,15H,2,4,9H2,1H3;6,8H,5,7H2,1-4H3;1-5,10H;;;/q;;;;;;;+1;-1
InChIKeyLDWXRYKTWIQSEO-UHFFFAOYSA-N
XLogP16.51
TPSA224.25 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001558.33
LogP ≤ 516.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

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tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
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Frequently Asked Questions

What is the IUPAC name of CID 165104916?
The IUPAC name of CID 165104916 (CID 165104916) is not available.
What is the SMILES notation for CID 165104916?
The canonical SMILES for CID 165104916 is Brc1ccc2[nH]ccc2c1.CC1(C)OB(c2ccc3[nH]ccc3c2)OC1(C)C.CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2ccc3[nH]ccc3c2)N(C(=O)OC(C)(C)C)C1.CC1CCC(c2ccc3[nH]ccc3c2)=NC1.CC1CCC(c2ccc3[nH]ccc3c2)NC1.[B].[H-].[Na+].
What is the InChIKey of CID 165104916?
The InChIKey is LDWXRYKTWIQSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.C14H18BNO2.C14H18N2.C14H16N2.C12H18F3NO5S.C8H6BrN.B.Na.H/c1-13-5-8-17(21(12-13)18(22)23-19(2,3)4)15-6-7-16-14(11-15)9-10-20-16;1-13(2)14(3,4)18-15(17-13)11-5-6-12-10(9-11)7-8-16-12;2*1-10-2-4-14(16-9-10)11-3-5-13-12(8-11)6-7-15-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;9-7-1-2-8-6(5-7)3-4-10-8;;;/h6-11,13,20H,5,12H2,1-4H3;5-9,16H,1-4H3;3,5-8,10,14-16H,2,4,9H2,1H3;3,5-8,10,15H,2,4,9H2,1H3;6,8H,5,7H2,1-4H3;1-5,10H;;;/q;;;;;;;+1;-1.
What are the key properties of CID 165104916?
CID 165104916 has a molecular weight of 1558.33 g/mol, XLogP of 16.51, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165104916 is sourced from PubChem (CID 165104916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).