CID 158970319

C98H103BBr3Cl5F3MnN19NaO14S9 — CID 158970319

IUPAC—
SMILESC.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2sc(C)c(-c3ccccc3N(C)S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2sc(C)c(-c3ccccc3N(C)S(C)(=O)=O)c2n1.Cc1sc2c(Cl)nc(Cl)nc2c1Br.Cc1sc2c(c1Br)NC(Cl)=NC2.Cc1sc2cnc(Cl)nc2c1-c1ccccc1N(C)S(C)(=O)=O.Cc1sc2cnc(Cl)nc2c1Br.O=C(O)C(F)(F)F.O=[Mn]=O.[B].[H-].[Na+]
InChIInChI=1S/C32H39N5O5S2.C27H31N5O3S2.C15H14ClN3O2S2.C7H3BrCl2N2S.C7H6BrClN2S.C7H4BrClN2S.C2HF3O2.CH4.B.Mn.Na.2O.H/c1-20-28(23-10-8-9-11-25(23)36(5)44(7,39)40)29-27(43-20)19-33-30(35-29)34-24-13-12-22(18-26(24)41-6)21-14-16-37(17-15-21)31(38)42-32(2,3)4;1-17-25(20-7-5-6-8-22(20)32(2)37(4,33)34)26-24(36-17)16-29-27(31-26)30-21-10-9-19(15-23(21)35-3)18-11-13-28-14-12-18;1-9-13(14-12(22-9)8-17-15(16)18-14)10-6-4-5-7-11(10)19(2)23(3,20)21;1-2-3(8)4-5(13-2)6(9)12-7(10)11-4;2*1-3-5(8)6-4(12-3)2-10-7(9)11-6;3-2(4,5)1(6)7;;;;;;;/h8-13,18-19,21H,14-17H2,1-7H3,(H,33,34,35);5-10,15-16,18,28H,11-14H2,1-4H3,(H,29,30,31);4-8H,1-3H3;1H3;2H2,1H3,(H,10,11);2H,1H3;(H,6,7);1H4;;;;;;/q;;;;;;;;;;+1;;;-1
InChIKeyNIHYYQGSOPMMCB-UHFFFAOYSA-N
MW2622.33 g/mol
LogP24.52
Rot. Bonds17

About CID 158970319

CID 158970319 (PubChem CID 158970319) has the molecular formula C98H103BBr3Cl5F3MnN19NaO14S9 and a molecular weight of 2622.33 g/mol.

Molecular Properties

Compound NameCID 158970319
PubChem CID158970319
Molecular FormulaC98H103BBr3Cl5F3MnN19NaO14S9
Molecular Weight2622.33 g/mol
Exact Mass2615.07
IUPAC Name—
SMILESC.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2sc(C)c(-c3ccccc3N(C)S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2sc(C)c(-c3ccccc3N(C)S(C)(=O)=O)c2n1.Cc1sc2c(Cl)nc(Cl)nc2c1Br.Cc1sc2c(c1Br)NC(Cl)=NC2.Cc1sc2cnc(Cl)nc2c1-c1ccccc1N(C)S(C)(=O)=O.Cc1sc2cnc(Cl)nc2c1Br.O=C(O)C(F)(F)F.O=[Mn]=O.[B].[H-].[Na+]
InChIInChI=1S/C32H39N5O5S2.C27H31N5O3S2.C15H14ClN3O2S2.C7H3BrCl2N2S.C7H6BrClN2S.C7H4BrClN2S.C2HF3O2.CH4.B.Mn.Na.2O.H/c1-20-28(23-10-8-9-11-25(23)36(5)44(7,39)40)29-27(43-20)19-33-30(35-29)34-24-13-12-22(18-26(24)41-6)21-14-16-37(17-15-21)31(38)42-32(2,3)4;1-17-25(20-7-5-6-8-22(20)32(2)37(4,33)34)26-24(36-17)16-29-27(31-26)30-21-10-9-19(15-23(21)35-3)18-11-13-28-14-12-18;1-9-13(14-12(22-9)8-17-15(16)18-14)10-6-4-5-7-11(10)19(2)23(3,20)21;1-2-3(8)4-5(13-2)6(9)12-7(10)11-4;2*1-3-5(8)6-4(12-3)2-10-7(9)11-6;3-2(4,5)1(6)7;;;;;;;/h8-13,18-19,21H,14-17H2,1-7H3,(H,33,34,35);5-10,15-16,18,28H,11-14H2,1-4H3,(H,29,30,31);4-8H,1-3H3;1H3;2H2,1H3,(H,10,11);2H,1H3;(H,6,7);1H4;;;;;;/q;;;;;;;;;;+1;;;-1
InChIKeyNIHYYQGSOPMMCB-UHFFFAOYSA-N
XLogP24.52
TPSA420.96 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002622.33
LogP ≤ 524.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158970319?
The IUPAC name of CID 158970319 (CID 158970319) is not available.
What is the SMILES notation for CID 158970319?
The canonical SMILES for CID 158970319 is C.COc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc2sc(C)c(-c3ccccc3N(C)S(C)(=O)=O)c2n1.COc1cc(C2CCNCC2)ccc1Nc1ncc2sc(C)c(-c3ccccc3N(C)S(C)(=O)=O)c2n1.Cc1sc2c(Cl)nc(Cl)nc2c1Br.Cc1sc2c(c1Br)NC(Cl)=NC2.Cc1sc2cnc(Cl)nc2c1-c1ccccc1N(C)S(C)(=O)=O.Cc1sc2cnc(Cl)nc2c1Br.O=C(O)C(F)(F)F.O=[Mn]=O.[B].[H-].[Na+].
What is the InChIKey of CID 158970319?
The InChIKey is NIHYYQGSOPMMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5S2.C27H31N5O3S2.C15H14ClN3O2S2.C7H3BrCl2N2S.C7H6BrClN2S.C7H4BrClN2S.C2HF3O2.CH4.B.Mn.Na.2O.H/c1-20-28(23-10-8-9-11-25(23)36(5)44(7,39)40)29-27(43-20)19-33-30(35-29)34-24-13-12-22(18-26(24)41-6)21-14-16-37(17-15-21)31(38)42-32(2,3)4;1-17-25(20-7-5-6-8-22(20)32(2)37(4,33)34)26-24(36-17)16-29-27(31-26)30-21-10-9-19(15-23(21)35-3)18-11-13-28-14-12-18;1-9-13(14-12(22-9)8-17-15(16)18-14)10-6-4-5-7-11(10)19(2)23(3,20)21;1-2-3(8)4-5(13-2)6(9)12-7(10)11-4;2*1-3-5(8)6-4(12-3)2-10-7(9)11-6;3-2(4,5)1(6)7;;;;;;;/h8-13,18-19,21H,14-17H2,1-7H3,(H,33,34,35);5-10,15-16,18,28H,11-14H2,1-4H3,(H,29,30,31);4-8H,1-3H3;1H3;2H2,1H3,(H,10,11);2H,1H3;(H,6,7);1H4;;;;;;/q;;;;;;;;;;+1;;;-1.
What are the key properties of CID 158970319?
CID 158970319 has a molecular weight of 2622.33 g/mol, XLogP of 24.52, 17 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158970319 is sourced from PubChem (CID 158970319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).