CID 171427592

C78H56N4OPt-2 — CID 171427592

About CID 171427592

CID 171427592 (PubChem CID 171427592) has the molecular formula C78H56N4OPt-2 and a molecular weight of 1283.55 g/mol.

Molecular Properties

• Compound Name: CID 171427592
• PubChem CID: 171427592
• Molecular Formula: C78H56N4OPt-2
• Molecular Weight: 1283.55 g/mol
• Exact Mass: 1282.56
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+]7c8c(cccc86)-c6ccccc6-c6ccccc6-c6cc(C([2H])([2H])[2H])cc(-c8c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c8[2H])c6-7)ccc5)ccc4c4ccccc43)cc2C([2H])([2H])C(C)(C)C)c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C78H56N4O.Pt/c1-51-40-69(57-43-55(52-22-8-5-9-23-52)42-56(44-57)53-24-10-6-11-25-53)76-70(41-51)65-33-17-15-31-63(65)62-30-14-16-32-64(62)68-35-21-37-73-77(68)81(76)50-80(73)59-28-20-29-60(46-59)83-61-38-39-67-66-34-18-19-36-72(66)82(74(67)47-61)75-45-58(48-78(2,3)4)71(49-79-75)54-26-12-7-13-27-54;/h5-45,49H,48H2,1-4H3;/q-2;/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,22D,23D,24D,25D,26D,27D,42D,43D,44D,48D2
• InChIKey: CWGBUCNBKZIESS-WPFYTXPQSA-N
• XLogP: 19.47
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.55
LogP ≤ 5	19.47
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 171427592?

The IUPAC name of CID 171427592 (CID 171427592) is not available.

What is the SMILES notation for CID 171427592?

The canonical SMILES for CID 171427592 is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(-n6[c-][n+]7c8c(cccc86)-c6ccccc6-c6ccccc6-c6cc(C([2H])([2H])[2H])cc(-c8c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c([2H])c(-c9c([2H])c([2H])c([2H])c([2H])c9[2H])c8[2H])c6-7)ccc5)ccc4c4ccccc43)cc2C([2H])([2H])C(C)(C)C)c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171427592?

The InChIKey is CWGBUCNBKZIESS-WPFYTXPQSA-N. The full InChI is InChI=1S/C78H56N4O.Pt/c1-51-40-69(57-43-55(52-22-8-5-9-23-52)42-56(44-57)53-24-10-6-11-25-53)76-70(41-51)65-33-17-15-31-63(65)62-30-14-16-32-64(62)68-35-21-37-73-77(68)81(76)50-80(73)59-28-20-29-60(46-59)83-61-38-39-67-66-34-18-19-36-72(66)82(74(67)47-61)75-45-58(48-78(2,3)4)71(49-79-75)54-26-12-7-13-27-54;/h5-45,49H,48H2,1-4H3;/q-2;/i1D3,5D,6D,7D,8D,9D,10D,11D,12D,13D,22D,23D,24D,25D,26D,27D,42D,43D,44D,48D2;.

What are the key properties of CID 171427592?

CID 171427592 has a molecular weight of 1283.55 g/mol, XLogP of 19.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171427592 is sourced from PubChem (CID 171427592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).