CID 156623106

C41H32BN5OPt-2 — CID 156623106

About CID 156623106

CID 156623106 (PubChem CID 156623106) has the molecular formula C41H32BN5OPt-2 and a molecular weight of 816.63 g/mol.

Molecular Properties

• Compound Name: CID 156623106
• PubChem CID: 156623106
• Molecular Formula: C41H32BN5OPt-2
• Molecular Weight: 816.63 g/mol
• Exact Mass: 816.24
• IUPAC Name: —
• SMILES: C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)N3B(c5ccccc5-c5ccccc53)N4c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.[Pt]
• InChI: InChI=1S/C41H32BN5O.Pt/c1-41(2,3)28-22-23-43-40(24-28)47-39-26-31(48-30-13-11-12-29(25-30)45-27-44(4)36-18-9-10-19-37(36)45)20-21-38(39)46-35-17-8-6-15-33(35)32-14-5-7-16-34(32)42(46)47;/h5-24H,1-4H3;/q-2
• InChIKey: KJTXEXXIHZXFCB-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 37.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.63
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 156623106?

The IUPAC name of CID 156623106 (CID 156623106) is not available.

What is the SMILES notation for CID 156623106?

The canonical SMILES for CID 156623106 is C[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)N3B(c5ccccc5-c5ccccc53)N4c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.[Pt].

What is the InChIKey of CID 156623106?

The InChIKey is KJTXEXXIHZXFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BN5O.Pt/c1-41(2,3)28-22-23-43-40(24-28)47-39-26-31(48-30-13-11-12-29(25-30)45-27-44(4)36-18-9-10-19-37(36)45)20-21-38(39)46-35-17-8-6-15-33(35)32-14-5-7-16-34(32)42(46)47;/h5-24H,1-4H3;/q-2;.

What are the key properties of CID 156623106?

CID 156623106 has a molecular weight of 816.63 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 156623106 is sourced from PubChem (CID 156623106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).