CID 171747076

C52H39BN4OPt+ — CID 171747076

About CID 171747076

CID 171747076 (PubChem CID 171747076) has the molecular formula C52H39BN4OPt+ and a molecular weight of 941.80 g/mol.

Molecular Properties

• Compound Name: CID 171747076
• PubChem CID: 171747076
• Molecular Formula: C52H39BN4OPt+
• Molecular Weight: 941.80 g/mol
• Exact Mass: 941.29
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(OC4=CC=CC=C(n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)[B]4)ccc3c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C52H39BN4O.Pt/c1-52(2,3)38-31-32-54-50(33-38)57-44-24-11-10-21-42(44)43-30-29-39(34-47(43)57)58-49-28-15-14-27-48(53-49)55-35-56(46-26-13-12-25-45(46)55)51-40(36-17-6-4-7-18-36)22-16-23-41(51)37-19-8-5-9-20-37;/h4-33H,1-3H3;/q-1;+2
• InChIKey: HRVUCMNDLSJANJ-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.80
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 171747076?

The IUPAC name of CID 171747076 (CID 171747076) is not available.

What is the SMILES notation for CID 171747076?

The canonical SMILES for CID 171747076 is CC(C)(C)c1ccnc(-n2c3[c-]c(OC4=CC=CC=C(n5[c-][n+](-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)[B]4)ccc3c3ccccc32)c1.[Pt+2].

What is the InChIKey of CID 171747076?

The InChIKey is HRVUCMNDLSJANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39BN4O.Pt/c1-52(2,3)38-31-32-54-50(33-38)57-44-24-11-10-21-42(44)43-30-29-39(34-47(43)57)58-49-28-15-14-27-48(53-49)55-35-56(46-26-13-12-25-45(46)55)51-40(36-17-6-4-7-18-36)22-16-23-41(51)37-19-8-5-9-20-37;/h4-33H,1-3H3;/q-1;+2.

What are the key properties of CID 171747076?

CID 171747076 has a molecular weight of 941.80 g/mol, XLogP of 11.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171747076 is sourced from PubChem (CID 171747076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).