CID 157354018

C97H99BBr3Cl5F3MnN19NaO14S9 — CID 157354018

IUPAC—
SMILESCOc1cc(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.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);;;;;;/q;;;;;;;;;+1;;;-1
InChIKeyVIRKLKWHWAKDDH-UHFFFAOYSA-N
MW2606.29 g/mol
LogP23.88
Rot. Bonds17

About CID 157354018

CID 157354018 (PubChem CID 157354018) has the molecular formula C97H99BBr3Cl5F3MnN19NaO14S9 and a molecular weight of 2606.29 g/mol.

Molecular Properties

Compound NameCID 157354018
PubChem CID157354018
Molecular FormulaC97H99BBr3Cl5F3MnN19NaO14S9
Molecular Weight2606.29 g/mol
Exact Mass2599.04
IUPAC Name—
SMILESCOc1cc(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.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);;;;;;/q;;;;;;;;;+1;;;-1
InChIKeyVIRKLKWHWAKDDH-UHFFFAOYSA-N
XLogP23.88
TPSA420.96 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002606.29
LogP ≤ 523.88
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 157354018?
The IUPAC name of CID 157354018 (CID 157354018) is not available.
What is the SMILES notation for CID 157354018?
The canonical SMILES for CID 157354018 is 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 157354018?
The InChIKey is VIRKLKWHWAKDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O5S2.C27H31N5O3S2.C15H14ClN3O2S2.C7H3BrCl2N2S.C7H6BrClN2S.C7H4BrClN2S.C2HF3O2.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);;;;;;/q;;;;;;;;;+1;;;-1.
What are the key properties of CID 157354018?
CID 157354018 has a molecular weight of 2606.29 g/mol, XLogP of 23.88, 17 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157354018 is sourced from PubChem (CID 157354018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).