CID 177066791

C89H77N4OPt-3 — CID 177066791

About CID 177066791

CID 177066791 (PubChem CID 177066791) has the molecular formula C89H77N4OPt-3 and a molecular weight of 1413.70 g/mol.

Molecular Properties

• Compound Name: CID 177066791
• PubChem CID: 177066791
• Molecular Formula: C89H77N4OPt-3
• Molecular Weight: 1413.70 g/mol
• Exact Mass: 1412.58
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]N(c7c(-c8ccccc8)cccc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)ccc4c4c5c(ccc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc2C(C)(C)C)cc1.[Pt]
• InChI: InChI=1S/C89H77N4O.Pt/c1-85(2,3)59-42-40-57(41-43-59)71-54-90-81(53-76(71)88(10,11)12)93-79-47-46-75-82(69-32-18-21-37-74(69)89(75)72-35-19-16-30-67(72)68-31-17-20-36-73(68)89)83(79)70-45-44-64(52-80(70)93)94-63-29-24-28-62(51-63)91-55-92(78-39-23-22-38-77(78)91)84-65(56-26-14-13-15-27-56)33-25-34-66(84)58-48-60(86(4,5)6)50-61(49-58)87(7,8)9;/h13-50,53-55H,1-12H3;/q-3
• InChIKey: RIWKMELEVFPDSE-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.70
LogP ≤ 5	23.51
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 177066791?

The IUPAC name of CID 177066791 (CID 177066791) is not available.

What is the SMILES notation for CID 177066791?

The canonical SMILES for CID 177066791 is CC(C)(C)c1ccc(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]N(c7c(-c8ccccc8)cccc7-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccccc76)ccc5)ccc4c4c5c(ccc43)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)cc2C(C)(C)C)cc1.[Pt].

What is the InChIKey of CID 177066791?

The InChIKey is RIWKMELEVFPDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H77N4O.Pt/c1-85(2,3)59-42-40-57(41-43-59)71-54-90-81(53-76(71)88(10,11)12)93-79-47-46-75-82(69-32-18-21-37-74(69)89(75)72-35-19-16-30-67(72)68-31-17-20-36-73(68)89)83(79)70-45-44-64(52-80(70)93)94-63-29-24-28-62(51-63)91-55-92(78-39-23-22-38-77(78)91)84-65(56-26-14-13-15-27-56)33-25-34-66(84)58-48-60(86(4,5)6)50-61(49-58)87(7,8)9;/h13-50,53-55H,1-12H3;/q-3;.

What are the key properties of CID 177066791?

CID 177066791 has a molecular weight of 1413.70 g/mol, XLogP of 23.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 177066791 is sourced from PubChem (CID 177066791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).