CID 170942439

C70H47N5OPt-2 — CID 170942439

About CID 170942439

CID 170942439 (PubChem CID 170942439) has the molecular formula C70H47N5OPt-2 and a molecular weight of 1169.26 g/mol.

Molecular Properties

• Compound Name: CID 170942439
• PubChem CID: 170942439
• Molecular Formula: C70H47N5OPt-2
• Molecular Weight: 1169.26 g/mol
• Exact Mass: 1168.34
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c4ccc3c3cc(ccc32)-c2ccccc2-c2ccc3c(c2)c2ccccc2n3-c2cccc(c2)-c2cccc(-c3ccccc3)c2-[n+]2[c-]n(c3ccccc32)-c2[c-]c(ccc2)O4)c1.[Pt]
• InChI: InChI=1S/C70H47N5O.Pt/c1-70(2,3)49-36-37-71-68(41-49)75-64-35-31-48-40-61(64)59-33-32-53(43-67(59)75)76-52-21-14-19-50(42-52)72-44-73(66-29-12-11-28-65(66)72)69-56(45-16-5-4-6-17-45)25-15-26-57(69)46-18-13-20-51(38-46)74-62-27-10-9-24-58(62)60-39-47(30-34-63(60)74)54-22-7-8-23-55(48)54;/h4-41H,1-3H3;/q-2
• InChIKey: APRKYXUPSJRKFJ-UHFFFAOYSA-N
• XLogP: 16.97
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.26
LogP ≤ 5	16.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 170942439?

The IUPAC name of CID 170942439 (CID 170942439) is not available.

What is the SMILES notation for CID 170942439?

The canonical SMILES for CID 170942439 is CC(C)(C)c1ccnc(-n2c3[c-]c4ccc3c3cc(ccc32)-c2ccccc2-c2ccc3c(c2)c2ccccc2n3-c2cccc(c2)-c2cccc(-c3ccccc3)c2-[n+]2[c-]n(c3ccccc32)-c2[c-]c(ccc2)O4)c1.[Pt].

What is the InChIKey of CID 170942439?

The InChIKey is APRKYXUPSJRKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H47N5O.Pt/c1-70(2,3)49-36-37-71-68(41-49)75-64-35-31-48-40-61(64)59-33-32-53(43-67(59)75)76-52-21-14-19-50(42-52)72-44-73(66-29-12-11-28-65(66)72)69-56(45-16-5-4-6-17-45)25-15-26-57(69)46-18-13-20-51(38-46)74-62-27-10-9-24-58(62)60-39-47(30-34-63(60)74)54-22-7-8-23-55(48)54;/h4-41H,1-3H3;/q-2;.

What are the key properties of CID 170942439?

CID 170942439 has a molecular weight of 1169.26 g/mol, XLogP of 16.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170942439 is sourced from PubChem (CID 170942439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).