CID 159005709

C97H85BBr3N26O8S2Sn — CID 159005709

About CID 159005709

CID 159005709 (PubChem CID 159005709) has the molecular formula C97H85BBr3N26O8S2Sn and a molecular weight of 2176.29 g/mol.

Molecular Properties

• Compound Name: CID 159005709
• PubChem CID: 159005709
• Molecular Formula: C97H85BBr3N26O8S2Sn
• Molecular Weight: 2176.29 g/mol
• Exact Mass: 2173.32
• IUPAC Name: —
• SMILES: CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(N)c2)n1.CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(N)c2)n1.CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc([N+](=O)[O-])c2)n1.CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc([N+](=O)[O-])c2)n1.CCn1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(-c2cccc([N+](=O)[O-])c2)n1.[B]=NS.[SnH2]
• InChI: InChI=1S/C25H21N5O4S.C18H14BrN5O2.2C18H16BrN5.C18H15N5O2.BHNS.Sn.2H/c1-3-28-16-23(24(27-28)18-5-4-6-19(15-18)30(31)32)21-11-13-26-25-22(21)12-14-29(25)35(33,34)20-9-7-17(2)8-10-20;1-2-23-10-14(13-6-7-20-18-16(13)15(19)9-21-18)17(22-23)11-4-3-5-12(8-11)24(25)26;2*1-2-24-10-14(17(23-24)11-4-3-5-12(20)8-11)13-6-7-21-18-16(13)15(19)9-22-18;1-2-22-11-16(14-6-8-19-18-15(14)7-9-20-18)17(21-22)12-4-3-5-13(10-12)23(24)25;1-2-3;;;/h4-16H,3H2,1-2H3;3-10H,2H2,1H3,(H,20,21);2*3-10H,2,20H2,1H3,(H,21,22);3-11H,2H2,1H3,(H,19,20);3H
• InChIKey: QCTLLOQRQMTZJI-UHFFFAOYSA-N
• XLogP: 22.03
• TPSA: 449.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.29
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159005709?

The IUPAC name of CID 159005709 (CID 159005709) is not available.

What is the SMILES notation for CID 159005709?

The canonical SMILES for CID 159005709 is CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(N)c2)n1.CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc(N)c2)n1.CCn1cc(-c2ccnc3[nH]cc(Br)c23)c(-c2cccc([N+](=O)[O-])c2)n1.CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc([N+](=O)[O-])c2)n1.CCn1cc(-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)c(-c2cccc([N+](=O)[O-])c2)n1.[B]=NS.[SnH2].

What is the InChIKey of CID 159005709?

The InChIKey is QCTLLOQRQMTZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S.C18H14BrN5O2.2C18H16BrN5.C18H15N5O2.BHNS.Sn.2H/c1-3-28-16-23(24(27-28)18-5-4-6-19(15-18)30(31)32)21-11-13-26-25-22(21)12-14-29(25)35(33,34)20-9-7-17(2)8-10-20;1-2-23-10-14(13-6-7-20-18-16(13)15(19)9-21-18)17(22-23)11-4-3-5-12(8-11)24(25)26;2*1-2-24-10-14(17(23-24)11-4-3-5-12(20)8-11)13-6-7-21-18-16(13)15(19)9-22-18;1-2-22-11-16(14-6-8-19-18-15(14)7-9-20-18)17(21-22)12-4-3-5-13(10-12)23(24)25;1-2-3;;;/h4-16H,3H2,1-2H3;3-10H,2H2,1H3,(H,20,21);2*3-10H,2,20H2,1H3,(H,21,22);3-11H,2H2,1H3,(H,19,20);3H;;;.

What are the key properties of CID 159005709?

CID 159005709 has a molecular weight of 2176.29 g/mol, XLogP of 22.03, 20 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159005709 is sourced from PubChem (CID 159005709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).