CID 159026012

C47H28B6 — CID 159026012

About CID 159026012

CID 159026012 (PubChem CID 159026012) has the molecular formula C47H28B6 and a molecular weight of 657.61 g/mol.

Molecular Properties

• Compound Name: CID 159026012
• PubChem CID: 159026012
• Molecular Formula: C47H28B6
• Molecular Weight: 657.61 g/mol
• Exact Mass: 658.27
• IUPAC Name: —
• SMILES: Cc1c2ccccc2c2cccc3c4c(-c5ccccc5)c5cc6c7ccccc7c7cccc(c5c(-c5ccccc5)c4c1c23)c76.[B]B([B])B([B])[B]
• InChI: InChI=1S/C47H28.B6/c1-27-30-18-8-9-19-31(30)35-23-13-25-37-44(35)40(27)47-42(29-16-6-3-7-17-29)45-36-24-12-22-34-32-20-10-11-21-33(32)38(43(34)36)26-39(45)41(46(37)47)28-14-4-2-5-15-28;1-5(2)6(3)4/h2-26H,1H3
• InChIKey: SYNUSPYCIXIRPQ-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.61
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159026012?

The IUPAC name of CID 159026012 (CID 159026012) is not available.

What is the SMILES notation for CID 159026012?

The canonical SMILES for CID 159026012 is Cc1c2ccccc2c2cccc3c4c(-c5ccccc5)c5cc6c7ccccc7c7cccc(c5c(-c5ccccc5)c4c1c23)c76.[B]B([B])B([B])[B].

What is the InChIKey of CID 159026012?

The InChIKey is SYNUSPYCIXIRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28.B6/c1-27-30-18-8-9-19-31(30)35-23-13-25-37-44(35)40(27)47-42(29-16-6-3-7-17-29)45-36-24-12-22-34-32-20-10-11-21-33(32)38(43(34)36)26-39(45)41(46(37)47)28-14-4-2-5-15-28;1-5(2)6(3)4/h2-26H,1H3;.

What are the key properties of CID 159026012?

CID 159026012 has a molecular weight of 657.61 g/mol, XLogP of 11.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159026012 is sourced from PubChem (CID 159026012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).