CID 177090406

C73H56BN5OPt-2 — CID 177090406

About CID 177090406

CID 177090406 (PubChem CID 177090406) has the molecular formula C73H56BN5OPt-2 and a molecular weight of 1240.27 g/mol.

Molecular Properties

• Compound Name: CID 177090406
• PubChem CID: 177090406
• Molecular Formula: C73H56BN5OPt-2
• Molecular Weight: 1240.27 g/mol
• Exact Mass: 1239.52
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1B1N(c2cc(C([2H])([2H])[2H])c(-c3ccccc3)c(Oc3[c-]c(-n4c(=[Pt])n(-c5c(-c6ccc(-c7ccccc7)cc6)cc(C([2H])([2H])C(C)C)cc5-c5ccc(C([2H])([2H])[2H])cc5)c5ccccc54)ccc3)n2)c2[c-]ccc3c4ccccc4n1c23
• InChI: InChI=1S/C73H56BN5O.Pt/c1-48(2)42-52-44-63(55-34-30-49(3)31-35-55)71(64(45-52)56-38-36-54(37-39-56)53-18-8-6-9-19-53)77-47-76(66-27-14-15-28-67(66)77)59-22-16-23-60(46-59)80-73-70(57-20-10-7-11-21-57)51(5)43-69(75-73)78-68-29-17-25-62-61-24-12-13-26-65(61)79(72(62)68)74(78)58-40-32-50(4)33-41-58;/h6-28,30-41,43-45,48H,42H2,1-5H3;/q-2;/i3D3,4D3,5D3,32D,33D,40D,41D,42D2
• InChIKey: PBFAPTJQMNYMQO-IZFRZZGISA-N
• XLogP: 17.58
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1240.27
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 177090406?

The IUPAC name of CID 177090406 (CID 177090406) is not available.

What is the SMILES notation for CID 177090406?

The canonical SMILES for CID 177090406 is [2H]c1c([2H])c(C([2H])([2H])[2H])c([2H])c([2H])c1B1N(c2cc(C([2H])([2H])[2H])c(-c3ccccc3)c(Oc3[c-]c(-n4c(=[Pt])n(-c5c(-c6ccc(-c7ccccc7)cc6)cc(C([2H])([2H])C(C)C)cc5-c5ccc(C([2H])([2H])[2H])cc5)c5ccccc54)ccc3)n2)c2[c-]ccc3c4ccccc4n1c23.

What is the InChIKey of CID 177090406?

The InChIKey is PBFAPTJQMNYMQO-IZFRZZGISA-N. The full InChI is InChI=1S/C73H56BN5O.Pt/c1-48(2)42-52-44-63(55-34-30-49(3)31-35-55)71(64(45-52)56-38-36-54(37-39-56)53-18-8-6-9-19-53)77-47-76(66-27-14-15-28-67(66)77)59-22-16-23-60(46-59)80-73-70(57-20-10-7-11-21-57)51(5)43-69(75-73)78-68-29-17-25-62-61-24-12-13-26-65(61)79(72(62)68)74(78)58-40-32-50(4)33-41-58;/h6-28,30-41,43-45,48H,42H2,1-5H3;/q-2;/i3D3,4D3,5D3,32D,33D,40D,41D,42D2;.

What are the key properties of CID 177090406?

CID 177090406 has a molecular weight of 1240.27 g/mol, XLogP of 17.58, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177090406 is sourced from PubChem (CID 177090406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).