CID 164759287

C52H32N4O4S — CID 164759287

About CID 164759287

CID 164759287 (PubChem CID 164759287) has the molecular formula C52H32N4O4S and a molecular weight of 808.92 g/mol.

Molecular Properties

• Compound Name: CID 164759287
• PubChem CID: 164759287
• Molecular Formula: C52H32N4O4S
• Molecular Weight: 808.92 g/mol
• Exact Mass: 808.21
• IUPAC Name: —
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3cc4sc5cc6c(cc5c4cc3C13CCCCC3)C1(CCCCC1)C(C=C1C(=O)c3cc(C#N)c(C#N)cc3C1=O)=C6)C2=O
• InChI: InChI=1S/C52H32N4O4S/c1-55-43-23-37-38(24-44(43)56-2)50(60)40(49(37)59)20-32-14-28-18-46-34(22-42(28)52(32)11-7-4-8-12-52)33-21-41-27(17-45(33)61-46)13-31(51(41)9-5-3-6-10-51)19-39-47(57)35-15-29(25-53)30(26-54)16-36(35)48(39)58/h13-24H,3-12H2
• InChIKey: TYSZUKQWLLPUQE-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 124.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.92
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164759287?

The IUPAC name of CID 164759287 (CID 164759287) is not available.

What is the SMILES notation for CID 164759287?

The canonical SMILES for CID 164759287 is [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3cc4sc5cc6c(cc5c4cc3C13CCCCC3)C1(CCCCC1)C(C=C1C(=O)c3cc(C#N)c(C#N)cc3C1=O)=C6)C2=O.

What is the InChIKey of CID 164759287?

The InChIKey is TYSZUKQWLLPUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O4S/c1-55-43-23-37-38(24-44(43)56-2)50(60)40(49(37)59)20-32-14-28-18-46-34(22-42(28)52(32)11-7-4-8-12-52)33-21-41-27(17-45(33)61-46)13-31(51(41)9-5-3-6-10-51)19-39-47(57)35-15-29(25-53)30(26-54)16-36(35)48(39)58/h13-24H,3-12H2.

What are the key properties of CID 164759287?

CID 164759287 has a molecular weight of 808.92 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164759287 is sourced from PubChem (CID 164759287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).