CID 158493976

C108H129B2Cl4I2N34NaO3S6 — CID 158493976

IUPAC—

SMILESC.C.C.C.C.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(I)c3nncn13)CC2.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nncn13)CC2.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCNCC2.Clc1ncc(I)c2nncn12.N#Cc1cccc2c1CC1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC1)[C@@H]2N.Nc1nccc([S-])c1Cl.[B][B].[Na+]

InChIInChI=1S/C28H30ClN9OS2.C24H22ClN9S.C23H26IN7OS.C18H25N3OS.C5H2ClIN4.C5H5ClN2S.5CH4.B2.Na/c1-27(2,3)41(39)36-23-18-6-4-5-17(14-30)19(18)13-28(23)8-11-37(12-9-28)26-33-15-21(25-35-34-16-38(25)26)40-20-7-10-32-24(31)22(20)29;25-19-17(4-7-29-21(19)28)35-18-12-30-23(34-13-31-32-22(18)34)33-8-5-24(6-9-33)10-16-14(11-26)2-1-3-15(16)20(24)27;1-22(2,3)33(32)29-19-16-6-4-5-15(12-25)17(16)11-23(19)7-9-30(10-8-23)21-26-13-18(24)20-28-27-14-31(20)21;1-17(2,3)23(22)21-16-14-6-4-5-13(12-19)15(14)11-18(16)7-9-20-10-8-18;6-5-8-1-3(7)4-10-9-2-11(4)5;6-4-3(9)1-2-8-5(4)7;;;;;;1-2;/h4-7,10,15-16,23,36H,8-9,11-13H2,1-3H3,(H2,31,32);1-4,7,12-13,20H,5-6,8-10,27H2,(H2,28,29);4-6,13-14,19,29H,7-11H2,1-3H3;4-6,16,20-21H,7-11H2,1-3H3;1-2H;1-2H,(H3,7,8,9);5*1H4;;/q;;;;;;;;;;;;+1/p-1/t23-,41?;20-;19-,33?;16-,23?;;;;;;;;;/m1111........./s1

InChIKeyGMKGAFCUMLJLRX-LLLNIAKJSA-M

MW2584.09 g/mol

LogP16.48

Rot. Bonds13

About CID 158493976

CID 158493976 (PubChem CID 158493976) has the molecular formula C108H129B2Cl4I2N34NaO3S6 and a molecular weight of 2584.09 g/mol.

Molecular Properties

Compound Name	CID 158493976
PubChem CID	158493976
Molecular Formula	C108H129B2Cl4I2N34NaO3S6
Molecular Weight	2584.09 g/mol
Exact Mass	2580.62
IUPAC Name	—
SMILES	C.C.C.C.C.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(I)c3nncn13)CC2.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nncn13)CC2.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCNCC2.Clc1ncc(I)c2nncn12.N#Cc1cccc2c1CC1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC1)[C@@H]2N.Nc1nccc([S-])c1Cl.[B][B].[Na+]
InChI	InChI=1S/C28H30ClN9OS2.C24H22ClN9S.C23H26IN7OS.C18H25N3OS.C5H2ClIN4.C5H5ClN2S.5CH4.B2.Na/c1-27(2,3)41(39)36-23-18-6-4-5-17(14-30)19(18)13-28(23)8-11-37(12-9-28)26-33-15-21(25-35-34-16-38(25)26)40-20-7-10-32-24(31)22(20)29;25-19-17(4-7-29-21(19)28)35-18-12-30-23(34-13-31-32-22(18)34)33-8-5-24(6-9-33)10-16-14(11-26)2-1-3-15(16)20(24)27;1-22(2,3)33(32)29-19-16-6-4-5-15(12-25)17(16)11-23(19)7-9-30(10-8-23)21-26-13-18(24)20-28-27-14-31(20)21;1-17(2,3)23(22)21-16-14-6-4-5-13(12-19)15(14)11-18(16)7-9-20-10-8-18;6-5-8-1-3(7)4-10-9-2-11(4)5;6-4-3(9)1-2-8-5(4)7;;;;;;1-2;/h4-7,10,15-16,23,36H,8-9,11-13H2,1-3H3,(H2,31,32);1-4,7,12-13,20H,5-6,8-10,27H2,(H2,28,29);4-6,13-14,19,29H,7-11H2,1-3H3;4-6,16,20-21H,7-11H2,1-3H3;1-2H;1-2H,(H3,7,8,9);5*1H4;;/q;;;;;;;;;;;;+1/p-1/t23-,41?;20-;19-,33?;16-,23?;;;;;;;;;/m1111........./s1
InChIKey	GMKGAFCUMLJLRX-LLLNIAKJSA-M
XLogP	16.48
TPSA	519.28 Å²
H-Bond Donors	8
H-Bond Acceptors	37
Rotatable Bonds	13
Heavy Atoms	160
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2584.09
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158493976?

The IUPAC name of CID 158493976 (CID 158493976) is not available.

What is the SMILES notation for CID 158493976?

The canonical SMILES for CID 158493976 is C.C.C.C.C.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(I)c3nncn13)CC2.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(Sc3ccnc(N)c3Cl)c3nncn13)CC2.CC(C)(C)S(=O)N[C@@H]1c2cccc(C#N)c2CC12CCNCC2.Clc1ncc(I)c2nncn12.N#Cc1cccc2c1CC1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nncn34)CC1)[C@@H]2N.Nc1nccc([S-])c1Cl.[B][B].[Na+].

What is the InChIKey of CID 158493976?

The InChIKey is GMKGAFCUMLJLRX-LLLNIAKJSA-M. The full InChI is InChI=1S/C28H30ClN9OS2.C24H22ClN9S.C23H26IN7OS.C18H25N3OS.C5H2ClIN4.C5H5ClN2S.5CH4.B2.Na/c1-27(2,3)41(39)36-23-18-6-4-5-17(14-30)19(18)13-28(23)8-11-37(12-9-28)26-33-15-21(25-35-34-16-38(25)26)40-20-7-10-32-24(31)22(20)29;25-19-17(4-7-29-21(19)28)35-18-12-30-23(34-13-31-32-22(18)34)33-8-5-24(6-9-33)10-16-14(11-26)2-1-3-15(16)20(24)27;1-22(2,3)33(32)29-19-16-6-4-5-15(12-25)17(16)11-23(19)7-9-30(10-8-23)21-26-13-18(24)20-28-27-14-31(20)21;1-17(2,3)23(22)21-16-14-6-4-5-13(12-19)15(14)11-18(16)7-9-20-10-8-18;6-5-8-1-3(7)4-10-9-2-11(4)5;6-4-3(9)1-2-8-5(4)7;;;;;;1-2;/h4-7,10,15-16,23,36H,8-9,11-13H2,1-3H3,(H2,31,32);1-4,7,12-13,20H,5-6,8-10,27H2,(H2,28,29);4-6,13-14,19,29H,7-11H2,1-3H3;4-6,16,20-21H,7-11H2,1-3H3;1-2H;1-2H,(H3,7,8,9);5*1H4;;/q;;;;;;;;;;;;+1/p-1/t23-,41?;20-;19-,33?;16-,23?;;;;;;;;;/m1111........./s1.

What are the key properties of CID 158493976?

CID 158493976 has a molecular weight of 2584.09 g/mol, XLogP of 16.48, 13 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158493976 is sourced from PubChem (CID 158493976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).