CID 172935259

C120H112B2Br2FN26O6SSe7Sn — CID 172935259

IUPAC—
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc[se]1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)nc3)[se]2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)nc3)[se]2)cc1.[2H]CF.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)[se]2)cn1.[C-]#[N+]c1ccc(-c2ccc(Br)[se]2)cn1.[C-]#[N+]c1ccc(-c2ccc[se]2)cn1.[C-]#[N+]c1ccc(Br)cn1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])nc3)[se]2)cc1
InChIInChI=1S/C19H19N5O2Se.C17H15N5O2Se.C17H15N5Se.C17H9N3Se.C10H5BrN2Se.C10H6N2Se.C7H6BNO2.C6H3BrN2.C4H3Se.3C4H9.CH3F.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)14-7-8-15(22-11-14)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)12-5-6-13(20-9-12)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)12-5-6-13(17(20)21)22-9-12;1-19-17-9-6-14(11-20-17)16-8-7-15(21-16)13-4-2-12(10-18)3-5-13;1-12-10-5-2-7(6-13-10)8-3-4-9(11)14-8;1-11-10-5-4-8(7-12-10)9-3-2-6-13-9;9-5-6-1-3-7(4-2-6)8(10)11;1-8-6-3-2-5(7)4-9-6;1-2-4-5-3-1;3*1-3-4-2;1-2;1-2-3;/h3-11H,1-2H3,(H2,20,23)(H2,21,24);1-9,23-24H,(H2,18,21)(H2,19,22);1-9H,(H3,18,19)(H3,20,21);2-9,11H;2-6H;2-7H;1-4,10-11H;2-4H;1-3H;3*1,3-4H2,2H3;1H3;3H;/i;;;;;;;;;;;;1D;;
InChIKeyTVOBCEAPWHBOTF-AACFXBIOSA-N
MW2919.33 g/mol
LogP22.28
Rot. Bonds29

About CID 172935259

CID 172935259 (PubChem CID 172935259) has the molecular formula C120H112B2Br2FN26O6SSe7Sn and a molecular weight of 2919.33 g/mol.

Molecular Properties

Compound NameCID 172935259
PubChem CID172935259
Molecular FormulaC120H112B2Br2FN26O6SSe7Sn
Molecular Weight2919.33 g/mol
Exact Mass2924.08
IUPAC Name—
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc[se]1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)nc3)[se]2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)nc3)[se]2)cc1.[2H]CF.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)[se]2)cn1.[C-]#[N+]c1ccc(-c2ccc(Br)[se]2)cn1.[C-]#[N+]c1ccc(-c2ccc[se]2)cn1.[C-]#[N+]c1ccc(Br)cn1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])nc3)[se]2)cc1
InChIInChI=1S/C19H19N5O2Se.C17H15N5O2Se.C17H15N5Se.C17H9N3Se.C10H5BrN2Se.C10H6N2Se.C7H6BNO2.C6H3BrN2.C4H3Se.3C4H9.CH3F.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)14-7-8-15(22-11-14)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)12-5-6-13(20-9-12)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)12-5-6-13(17(20)21)22-9-12;1-19-17-9-6-14(11-20-17)16-8-7-15(21-16)13-4-2-12(10-18)3-5-13;1-12-10-5-2-7(6-13-10)8-3-4-9(11)14-8;1-11-10-5-4-8(7-12-10)9-3-2-6-13-9;9-5-6-1-3-7(4-2-6)8(10)11;1-8-6-3-2-5(7)4-9-6;1-2-4-5-3-1;3*1-3-4-2;1-2;1-2-3;/h3-11H,1-2H3,(H2,20,23)(H2,21,24);1-9,23-24H,(H2,18,21)(H2,19,22);1-9H,(H3,18,19)(H3,20,21);2-9,11H;2-6H;2-7H;1-4,10-11H;2-4H;1-3H;3*1,3-4H2,2H3;1H3;3H;/i;;;;;;;;;;;;1D;;
InChIKeyTVOBCEAPWHBOTF-AACFXBIOSA-N
XLogP22.28
TPSA520.25 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002919.33
LogP ≤ 522.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172935259?
The IUPAC name of CID 172935259 (CID 172935259) is not available.
What is the SMILES notation for CID 172935259?
The canonical SMILES for CID 172935259 is CCCC[Sn](CCCC)(CCCC)c1ccc[se]1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)nc3)[se]2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)nc3)[se]2)cc1.[2H]CF.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)[se]2)cn1.[C-]#[N+]c1ccc(-c2ccc(Br)[se]2)cn1.[C-]#[N+]c1ccc(-c2ccc[se]2)cn1.[C-]#[N+]c1ccc(Br)cn1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])nc3)[se]2)cc1.
What is the InChIKey of CID 172935259?
The InChIKey is TVOBCEAPWHBOTF-AACFXBIOSA-N. The full InChI is InChI=1S/C19H19N5O2Se.C17H15N5O2Se.C17H15N5Se.C17H9N3Se.C10H5BrN2Se.C10H6N2Se.C7H6BNO2.C6H3BrN2.C4H3Se.3C4H9.CH3F.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)14-7-8-15(22-11-14)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)12-5-6-13(20-9-12)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)12-5-6-13(17(20)21)22-9-12;1-19-17-9-6-14(11-20-17)16-8-7-15(21-16)13-4-2-12(10-18)3-5-13;1-12-10-5-2-7(6-13-10)8-3-4-9(11)14-8;1-11-10-5-4-8(7-12-10)9-3-2-6-13-9;9-5-6-1-3-7(4-2-6)8(10)11;1-8-6-3-2-5(7)4-9-6;1-2-4-5-3-1;3*1-3-4-2;1-2;1-2-3;/h3-11H,1-2H3,(H2,20,23)(H2,21,24);1-9,23-24H,(H2,18,21)(H2,19,22);1-9H,(H3,18,19)(H3,20,21);2-9,11H;2-6H;2-7H;1-4,10-11H;2-4H;1-3H;3*1,3-4H2,2H3;1H3;3H;/i;;;;;;;;;;;;1D;;.
What are the key properties of CID 172935259?
CID 172935259 has a molecular weight of 2919.33 g/mol, XLogP of 22.28, 29 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172935259 is sourced from PubChem (CID 172935259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).