CID 177090416

C72H54BN5OPt-2 — CID 177090416

About CID 177090416

CID 177090416 (PubChem CID 177090416) has the molecular formula C72H54BN5OPt-2 and a molecular weight of 1219.20 g/mol.

Molecular Properties

• Compound Name: CID 177090416
• PubChem CID: 177090416
• Molecular Formula: C72H54BN5OPt-2
• Molecular Weight: 1219.20 g/mol
• Exact Mass: 1218.46
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4nc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)cc(C([2H])([2H])[2H])c4-c4ccccc4)ccc3)c3ccccc32)c1
• InChI: InChI=1S/C72H54BN5O.Pt/c1-48(2)41-51-44-62(54-39-37-53(38-40-54)52-22-8-5-9-23-52)70(63(45-51)56-26-18-21-49(3)42-56)76-47-75(65-34-16-17-35-66(65)76)58-29-19-30-59(46-58)79-72-69(55-24-10-6-11-25-55)50(4)43-68(74-72)77-67-36-20-32-61-60-31-14-15-33-64(60)78(71(61)67)73(77)57-27-12-7-13-28-57;/h5-35,37-40,42-45,48H,41H2,1-4H3;/q-2;/i3D3,4D3,41D2
• InChIKey: KERIPTYHDYWEFB-UGPDOMHSSA-N
• XLogP: 17.27
• TPSA: 40.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.20
LogP ≤ 5	17.27
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 177090416?

The IUPAC name of CID 177090416 (CID 177090416) is not available.

What is the SMILES notation for CID 177090416?

The canonical SMILES for CID 177090416 is [2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4nc(N5B(c6ccccc6)n6c7ccccc7c7cc[c-]c5c76)cc(C([2H])([2H])[2H])c4-c4ccccc4)ccc3)c3ccccc32)c1.

What is the InChIKey of CID 177090416?

The InChIKey is KERIPTYHDYWEFB-UGPDOMHSSA-N. The full InChI is InChI=1S/C72H54BN5O.Pt/c1-48(2)41-51-44-62(54-39-37-53(38-40-54)52-22-8-5-9-23-52)70(63(45-51)56-26-18-21-49(3)42-56)76-47-75(65-34-16-17-35-66(65)76)58-29-19-30-59(46-58)79-72-69(55-24-10-6-11-25-55)50(4)43-68(74-72)77-67-36-20-32-61-60-31-14-15-33-64(60)78(71(61)67)73(77)57-27-12-7-13-28-57;/h5-35,37-40,42-45,48H,41H2,1-4H3;/q-2;/i3D3,4D3,41D2;.

What are the key properties of CID 177090416?

CID 177090416 has a molecular weight of 1219.20 g/mol, XLogP of 17.27, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177090416 is sourced from PubChem (CID 177090416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).