CID 172973960

C120H113B2BrClN26O6S8Sn — CID 172973960

About CID 172973960

CID 172973960 (PubChem CID 172973960) has the molecular formula C120H113B2BrClN26O6S8Sn and a molecular weight of 2527.63 g/mol.

Molecular Properties

• Compound Name: CID 172973960
• PubChem CID: 172973960
• Molecular Formula: C120H113B2BrClN26O6S8Sn
• Molecular Weight: 2527.63 g/mol
• Exact Mass: 2525.52
• IUPAC Name: —
• SMILES: C.CCCC[Sn](CCCC)(CCCC)c1cccs1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cn3)s2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)s2)cc1.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)nc1.[C-]#[N+]c1ccc(-c2ccc(Br)s2)nc1.[C-]#[N+]c1ccc(-c2cccs2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)s2)cc1
• InChI: InChI=1S/C19H19N5O2S.C17H15N5O2S.C17H15N5S.C17H9N3S.C10H5BrN2S.C10H6N2S.C7H6BNO2.C6H3ClN2.C4H3S.3C4H9.CH4.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)15-8-7-14(11-22-15)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)13-6-5-12(9-20-13)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)13-6-5-12(9-22-13)17(20)21;1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13;1-12-7-2-3-8(13-6-7)9-4-5-10(11)14-9;1-11-8-4-5-9(12-7-8)10-3-2-6-13-10;9-5-6-1-3-7(4-2-6)8(10)11;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;3*1-3-4-2;;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;1H4;3H
• InChIKey: ALNGJIFYWCQFFY-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 520.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2527.63
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of CID 172973960?

The IUPAC name of CID 172973960 (CID 172973960) is not available.

What is the SMILES notation for CID 172973960?

The canonical SMILES for CID 172973960 is C.CCCC[Sn](CCCC)(CCCC)c1cccs1.CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/OC)cn3)s2)cc1.N#Cc1ccc(B(O)O)cc1.N/C(=N\O)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)s2)cc1.[B]=NS.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cc3)s2)nc1.[C-]#[N+]c1ccc(-c2ccc(Br)s2)nc1.[C-]#[N+]c1ccc(-c2cccs2)nc1.[C-]#[N+]c1ccc(Cl)nc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)s2)cc1.

What is the InChIKey of CID 172973960?

The InChIKey is ALNGJIFYWCQFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S.C17H15N5O2S.C17H15N5S.C17H9N3S.C10H5BrN2S.C10H6N2S.C7H6BNO2.C6H3ClN2.C4H3S.3C4H9.CH4.BHNS.Sn/c1-25-23-18(20)13-5-3-12(4-6-13)16-9-10-17(27-16)15-8-7-14(11-22-15)19(21)24-26-2;18-16(21-23)11-3-1-10(2-4-11)14-7-8-15(25-14)13-6-5-12(9-20-13)17(19)22-24;18-16(19)11-3-1-10(2-4-11)14-7-8-15(23-14)13-6-5-12(9-22-13)17(20)21;1-19-14-6-7-15(20-11-14)17-9-8-16(21-17)13-4-2-12(10-18)3-5-13;1-12-7-2-3-8(13-6-7)9-4-5-10(11)14-9;1-11-8-4-5-9(12-7-8)10-3-2-6-13-10;9-5-6-1-3-7(4-2-6)8(10)11;1-8-5-2-3-6(7)9-4-5;1-2-4-5-3-1;3*1-3-4-2;;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;1H4;3H;.

What are the key properties of CID 172973960?

CID 172973960 has a molecular weight of 2527.63 g/mol, XLogP of 29.25, 29 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172973960 is sourced from PubChem (CID 172973960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).