CID 158513796

C116H118B3F4N18O15S4U3 — CID 158513796

IUPAC—
SMILESCc1ccc(-n2nc(C3(C)CSC3)cc2N)cc1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)c(F)c1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1F.O=C(O)Cc1ccc(Oc2ccncc2)c(F)c1.O=C(O)Cc1ccc(Oc2ccncc2)cc1.O=C(O)Cc1ccc(Oc2ccncc2)cc1F.[3H][B][3H].[3H][B][3H].[3H][B][3H].[U].[U].[U]
InChIInChI=1S/2C21H21FN4O2S.C21H22N4O2S.C14H17N3S.2C13H10FNO3.C13H11NO3.3BH2.3U/c1-21(12-29-13-21)18-11-19(26(2)25-18)24-20(27)9-14-3-4-16(10-17(14)22)28-15-5-7-23-8-6-15;1-21(12-29-13-21)18-11-19(26(2)25-18)24-20(27)10-14-3-4-17(16(22)9-14)28-15-5-7-23-8-6-15;1-21(13-28-14-21)18-12-19(25(2)24-18)23-20(26)11-15-3-5-16(6-4-15)27-17-7-9-22-10-8-17;1-10-3-5-11(6-4-10)17-13(15)7-12(16-17)14(2)8-18-9-14;14-12-8-11(2-1-9(12)7-13(16)17)18-10-3-5-15-6-4-10;14-11-7-9(8-13(16)17)1-2-12(11)18-10-3-5-15-6-4-10;15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;;;;;;/h3-8,10-11H,9,12-13H2,1-2H3,(H,24,27);3-9,11H,10,12-13H2,1-2H3,(H,24,27);3-10,12H,11,13-14H2,1-2H3,(H,23,26);3-7H,8-9,15H2,1-2H3;1-6,8H,7H2,(H,16,17);1-7H,8H2,(H,16,17);1-8H,9H2,(H,15,16);3*1H2;;;/i;;;;;;;3*1T2;;;
InChIKeyPLSTXKKDLOAMKJ-YKMURUPLSA-N
MW2967.16 g/mol
LogP19.46
Rot. Bonds32

About CID 158513796

CID 158513796 (PubChem CID 158513796) has the molecular formula C116H118B3F4N18O15S4U3 and a molecular weight of 2967.16 g/mol.

Molecular Properties

Compound NameCID 158513796
PubChem CID158513796
Molecular FormulaC116H118B3F4N18O15S4U3
Molecular Weight2967.16 g/mol
Exact Mass2966.01
IUPAC Name—
SMILESCc1ccc(-n2nc(C3(C)CSC3)cc2N)cc1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)c(F)c1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1F.O=C(O)Cc1ccc(Oc2ccncc2)c(F)c1.O=C(O)Cc1ccc(Oc2ccncc2)cc1.O=C(O)Cc1ccc(Oc2ccncc2)cc1F.[3H][B][3H].[3H][B][3H].[3H][B][3H].[U].[U].[U]
InChIInChI=1S/2C21H21FN4O2S.C21H22N4O2S.C14H17N3S.2C13H10FNO3.C13H11NO3.3BH2.3U/c1-21(12-29-13-21)18-11-19(26(2)25-18)24-20(27)9-14-3-4-16(10-17(14)22)28-15-5-7-23-8-6-15;1-21(12-29-13-21)18-11-19(26(2)25-18)24-20(27)10-14-3-4-17(16(22)9-14)28-15-5-7-23-8-6-15;1-21(13-28-14-21)18-12-19(25(2)24-18)23-20(26)11-15-3-5-16(6-4-15)27-17-7-9-22-10-8-17;1-10-3-5-11(6-4-10)17-13(15)7-12(16-17)14(2)8-18-9-14;14-12-8-11(2-1-9(12)7-13(16)17)18-10-3-5-15-6-4-10;14-11-7-9(8-13(16)17)1-2-12(11)18-10-3-5-15-6-4-10;15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;;;;;;/h3-8,10-11H,9,12-13H2,1-2H3,(H,24,27);3-9,11H,10,12-13H2,1-2H3,(H,24,27);3-10,12H,11,13-14H2,1-2H3,(H,23,26);3-7H,8-9,15H2,1-2H3;1-6,8H,7H2,(H,16,17);1-7H,8H2,(H,16,17);1-8H,9H2,(H,15,16);3*1H2;;;/i;;;;;;;3*1T2;;;
InChIKeyPLSTXKKDLOAMKJ-YKMURUPLSA-N
XLogP19.46
TPSA429.22 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002967.16
LogP ≤ 519.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-2-(4-pyridin-4-yloxyphenyl)acetamide
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2-(4-pyridin-4-yloxyphenyl)acetic acid
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[3-(1-methylcyclopropyl)-1-(4-methylphenyl)pyrazol-5-yl]urea
CID 142779393
N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(4-methylphenyl)tetrazol-5-amine
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CID 39953694
5-amino-1-[4-(carboxymethyl)phenyl]pyrazole-3-carboxylic acid
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CID 166232262

Frequently Asked Questions

What is the IUPAC name of CID 158513796?
The IUPAC name of CID 158513796 (CID 158513796) is not available.
What is the SMILES notation for CID 158513796?
The canonical SMILES for CID 158513796 is Cc1ccc(-n2nc(C3(C)CSC3)cc2N)cc1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)c(F)c1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1.Cn1nc(C2(C)CSC2)cc1NC(=O)Cc1ccc(Oc2ccncc2)cc1F.O=C(O)Cc1ccc(Oc2ccncc2)c(F)c1.O=C(O)Cc1ccc(Oc2ccncc2)cc1.O=C(O)Cc1ccc(Oc2ccncc2)cc1F.[3H][B][3H].[3H][B][3H].[3H][B][3H].[U].[U].[U].
What is the InChIKey of CID 158513796?
The InChIKey is PLSTXKKDLOAMKJ-YKMURUPLSA-N. The full InChI is InChI=1S/2C21H21FN4O2S.C21H22N4O2S.C14H17N3S.2C13H10FNO3.C13H11NO3.3BH2.3U/c1-21(12-29-13-21)18-11-19(26(2)25-18)24-20(27)9-14-3-4-16(10-17(14)22)28-15-5-7-23-8-6-15;1-21(12-29-13-21)18-11-19(26(2)25-18)24-20(27)10-14-3-4-17(16(22)9-14)28-15-5-7-23-8-6-15;1-21(13-28-14-21)18-12-19(25(2)24-18)23-20(26)11-15-3-5-16(6-4-15)27-17-7-9-22-10-8-17;1-10-3-5-11(6-4-10)17-13(15)7-12(16-17)14(2)8-18-9-14;14-12-8-11(2-1-9(12)7-13(16)17)18-10-3-5-15-6-4-10;14-11-7-9(8-13(16)17)1-2-12(11)18-10-3-5-15-6-4-10;15-13(16)9-10-1-3-11(4-2-10)17-12-5-7-14-8-6-12;;;;;;/h3-8,10-11H,9,12-13H2,1-2H3,(H,24,27);3-9,11H,10,12-13H2,1-2H3,(H,24,27);3-10,12H,11,13-14H2,1-2H3,(H,23,26);3-7H,8-9,15H2,1-2H3;1-6,8H,7H2,(H,16,17);1-7H,8H2,(H,16,17);1-8H,9H2,(H,15,16);3*1H2;;;/i;;;;;;;3*1T2;;;.
What are the key properties of CID 158513796?
CID 158513796 has a molecular weight of 2967.16 g/mol, XLogP of 19.46, 32 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158513796 is sourced from PubChem (CID 158513796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).