CID 155616539

C84H53GeN4OPt-3 — CID 155616539

About CID 155616539

CID 155616539 (PubChem CID 155616539) has the molecular formula C84H53GeN4OPt-3 and a molecular weight of 1402.06 g/mol.

Molecular Properties

• Compound Name: CID 155616539
• PubChem CID: 155616539
• Molecular Formula: C84H53GeN4OPt-3
• Molecular Weight: 1402.06 g/mol
• Exact Mass: 1402.31
• IUPAC Name: —
• SMILES: [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)[Ge]21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C84H53GeN4O.Pt/c1-5-23-56(24-6-1)60-47-61(57-25-7-2-8-26-57)50-64(49-60)68-34-21-35-69(65-51-62(58-27-9-3-10-28-58)48-63(52-65)59-29-11-4-12-30-59)83(68)87-55-88-81-54-67(90-66-42-44-73-72-33-15-18-39-78(72)89(80(73)53-66)82-41-19-20-46-86-82)43-45-76(81)85(77-38-22-40-79(87)84(77)88)74-36-16-13-31-70(74)71-32-14-17-37-75(71)85;/h1-52,55H;/q-3
• InChIKey: CAYOEKYHYDZMCX-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1402.06
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 155616539?

The IUPAC name of CID 155616539 (CID 155616539) is not available.

What is the SMILES notation for CID 155616539?

The canonical SMILES for CID 155616539 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1N1[CH-]N(c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3cccc(c31)[Ge]21c2ccccc2-c2ccccc21.

What is the InChIKey of CID 155616539?

The InChIKey is CAYOEKYHYDZMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H53GeN4O.Pt/c1-5-23-56(24-6-1)60-47-61(57-25-7-2-8-26-57)50-64(49-60)68-34-21-35-69(65-51-62(58-27-9-3-10-28-58)48-63(52-65)59-29-11-4-12-30-59)83(68)87-55-88-81-54-67(90-66-42-44-73-72-33-15-18-39-78(72)89(80(73)53-66)82-41-19-20-46-86-82)43-45-76(81)85(77-38-22-40-79(87)84(77)88)74-36-16-13-31-70(74)71-32-14-17-37-75(71)85;/h1-52,55H;/q-3;.

What are the key properties of CID 155616539?

CID 155616539 has a molecular weight of 1402.06 g/mol, XLogP of 18.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 155616539 is sourced from PubChem (CID 155616539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).