CID 162007039

C108H112F10N13O16S4Si2+ — CID 162007039

IUPAC—
SMILESC=[O+]c1cccc(S(=O)(=O)Nc2ccc(F)cc2F)c1.CC(C)[Si](C(C)C)C(C)C.CC(C)[Si](C(C)C)C(C)C.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(O)c3c[nH]c4ncccc34)c2F)c1.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(O)c3c[nH]c4ncccc34)c2F)c1.Nc1ccc(F)cc1F.O=Cc1c[nH]c2ncccc12
InChIInChI=1S/2C21H17F2N3O4S.C21H15F2N3O4S.C13H10F2NO3S.2C9H21Si.C8H6N2O.C6H5F2N/c3*1-30-12-4-2-5-13(10-12)31(28,29)26-17-8-7-16(22)18(19(17)23)20(27)15-11-25-21-14(15)6-3-9-24-21;1-19-10-3-2-4-11(8-10)20(17,18)16-13-6-5-9(14)7-12(13)15;2*1-7(2)10(8(3)4)9(5)6;11-5-6-4-10-8-7(6)2-1-3-9-8;7-4-1-2-6(9)5(8)3-4/h2*2-11,20,26-27H,1H3,(H,24,25);2-11,26H,1H3,(H,24,25);2-8,16H,1H2;2*7-9H,1-6H3;1-5H,(H,9,10);1-3H,9H2/q;;;+1;;;;
InChIKeyUNDSMFSCUSXMIQ-UHFFFAOYSA-N
MW2222.58 g/mol
LogP24.53
Rot. Bonds29

About CID 162007039

CID 162007039 (PubChem CID 162007039) has the molecular formula C108H112F10N13O16S4Si2+ and a molecular weight of 2222.58 g/mol.

Molecular Properties

Compound NameCID 162007039
PubChem CID162007039
Molecular FormulaC108H112F10N13O16S4Si2+
Molecular Weight2222.58 g/mol
Exact Mass2220.66
IUPAC Name—
SMILESC=[O+]c1cccc(S(=O)(=O)Nc2ccc(F)cc2F)c1.CC(C)[Si](C(C)C)C(C)C.CC(C)[Si](C(C)C)C(C)C.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(O)c3c[nH]c4ncccc34)c2F)c1.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(O)c3c[nH]c4ncccc34)c2F)c1.Nc1ccc(F)cc1F.O=Cc1c[nH]c2ncccc12
InChIInChI=1S/2C21H17F2N3O4S.C21H15F2N3O4S.C13H10F2NO3S.2C9H21Si.C8H6N2O.C6H5F2N/c3*1-30-12-4-2-5-13(10-12)31(28,29)26-17-8-7-16(22)18(19(17)23)20(27)15-11-25-21-14(15)6-3-9-24-21;1-19-10-3-2-4-11(8-10)20(17,18)16-13-6-5-9(14)7-12(13)15;2*1-7(2)10(8(3)4)9(5)6;11-5-6-4-10-8-7(6)2-1-3-9-8;7-4-1-2-6(9)5(8)3-4/h2*2-11,20,26-27H,1H3,(H,24,25);2-11,26H,1H3,(H,24,25);2-8,16H,1H2;2*7-9H,1-6H3;1-5H,(H,9,10);1-3H,9H2/q;;;+1;;;;
InChIKeyUNDSMFSCUSXMIQ-UHFFFAOYSA-N
XLogP24.53
TPSA439.01 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002222.58
LogP ≤ 524.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162007039?
The IUPAC name of CID 162007039 (CID 162007039) is not available.
What is the SMILES notation for CID 162007039?
The canonical SMILES for CID 162007039 is C=[O+]c1cccc(S(=O)(=O)Nc2ccc(F)cc2F)c1.CC(C)[Si](C(C)C)C(C)C.CC(C)[Si](C(C)C)C(C)C.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncccc34)c2F)c1.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(O)c3c[nH]c4ncccc34)c2F)c1.COc1cccc(S(=O)(=O)Nc2ccc(F)c(C(O)c3c[nH]c4ncccc34)c2F)c1.Nc1ccc(F)cc1F.O=Cc1c[nH]c2ncccc12.
What is the InChIKey of CID 162007039?
The InChIKey is UNDSMFSCUSXMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17F2N3O4S.C21H15F2N3O4S.C13H10F2NO3S.2C9H21Si.C8H6N2O.C6H5F2N/c3*1-30-12-4-2-5-13(10-12)31(28,29)26-17-8-7-16(22)18(19(17)23)20(27)15-11-25-21-14(15)6-3-9-24-21;1-19-10-3-2-4-11(8-10)20(17,18)16-13-6-5-9(14)7-12(13)15;2*1-7(2)10(8(3)4)9(5)6;11-5-6-4-10-8-7(6)2-1-3-9-8;7-4-1-2-6(9)5(8)3-4/h2*2-11,20,26-27H,1H3,(H,24,25);2-11,26H,1H3,(H,24,25);2-8,16H,1H2;2*7-9H,1-6H3;1-5H,(H,9,10);1-3H,9H2/q;;;+1;;;;.
What are the key properties of CID 162007039?
CID 162007039 has a molecular weight of 2222.58 g/mol, XLogP of 24.53, 29 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162007039 is sourced from PubChem (CID 162007039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).