CID 176682168

C30H12BN3S2 — CID 176682168

About CID 176682168

CID 176682168 (PubChem CID 176682168) has the molecular formula C30H12BN3S2 and a molecular weight of 489.39 g/mol.

Molecular Properties

• Compound Name: CID 176682168
• PubChem CID: 176682168
• Molecular Formula: C30H12BN3S2
• Molecular Weight: 489.39 g/mol
• Exact Mass: 489.06
• IUPAC Name: —
• SMILES: [B]C(=C(C#N)C#N)c1csc2c1sc1c2c2cc3ccccc3c3ccc4c5ccccc5n1c4c32
• InChI: InChI=1S/C30H12BN3S2/c31-26(16(12-32)13-33)22-14-35-29-25-21-11-15-5-1-2-6-17(15)19-9-10-20-18-7-3-4-8-23(18)34(27(20)24(19)21)30(25)36-28(22)29/h1-11,14H
• InChIKey: WEKHPPYZXVQEKB-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 51.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.39
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 176682168?

The IUPAC name of CID 176682168 (CID 176682168) is not available.

What is the SMILES notation for CID 176682168?

The canonical SMILES for CID 176682168 is [B]C(=C(C#N)C#N)c1csc2c1sc1c2c2cc3ccccc3c3ccc4c5ccccc5n1c4c32.

What is the InChIKey of CID 176682168?

The InChIKey is WEKHPPYZXVQEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12BN3S2/c31-26(16(12-32)13-33)22-14-35-29-25-21-11-15-5-1-2-6-17(15)19-9-10-20-18-7-3-4-8-23(18)34(27(20)24(19)21)30(25)36-28(22)29/h1-11,14H.

What are the key properties of CID 176682168?

CID 176682168 has a molecular weight of 489.39 g/mol, XLogP of 8.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176682168 is sourced from PubChem (CID 176682168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).