CID 170942437

C84H68N5OPt- — CID 170942437

About CID 170942437

CID 170942437 (PubChem CID 170942437) has the molecular formula C84H68N5OPt- and a molecular weight of 1358.58 g/mol.

Molecular Properties

• Compound Name: CID 170942437
• PubChem CID: 170942437
• Molecular Formula: C84H68N5OPt-
• Molecular Weight: 1358.58 g/mol
• Exact Mass: 1357.51
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cccc(c1)-n1c3ccccc3c3ccc(cc31)-c1ccc(cc1)-c1cccc3c4ccccc4n(c13)-c1ccccc1-c1ccnc(c1)-c1[c-]c(ccc1)-c1cccc3c1nc(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)n3-2.[Pt]
• InChI: InChI=1S/C84H68N5O.Pt/c1-82(2,3)58-39-41-75-68(48-58)55-21-17-23-60(45-55)87-73-31-14-11-25-64(73)66-40-38-53(47-77(66)87)51-34-36-52(37-35-51)63-28-18-29-67-65-26-12-15-32-74(65)88(79(63)67)72-30-13-10-24-61(72)56-42-43-85-71(46-56)57-22-16-20-54(44-57)62-27-19-33-76-78(62)86-81(89(75)76)69-49-59(83(4,5)6)50-70(80(69)90)84(7,8)9;/h10-43,45-50,90H,1-9H3;/q-1
• InChIKey: FNDVKVOSRGDAST-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 60.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.58
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 170942437?

The IUPAC name of CID 170942437 (CID 170942437) is not available.

What is the SMILES notation for CID 170942437?

The canonical SMILES for CID 170942437 is CC(C)(C)c1ccc2c(c1)-c1cccc(c1)-n1c3ccccc3c3ccc(cc31)-c1ccc(cc1)-c1cccc3c4ccccc4n(c13)-c1ccccc1-c1ccnc(c1)-c1[c-]c(ccc1)-c1cccc3c1nc(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)n3-2.[Pt].

What is the InChIKey of CID 170942437?

The InChIKey is FNDVKVOSRGDAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H68N5O.Pt/c1-82(2,3)58-39-41-75-68(48-58)55-21-17-23-60(45-55)87-73-31-14-11-25-64(73)66-40-38-53(47-77(66)87)51-34-36-52(37-35-51)63-28-18-29-67-65-26-12-15-32-74(65)88(79(63)67)72-30-13-10-24-61(72)56-42-43-85-71(46-56)57-22-16-20-54(44-57)62-27-19-33-76-78(62)86-81(89(75)76)69-49-59(83(4,5)6)50-70(80(69)90)84(7,8)9;/h10-43,45-50,90H,1-9H3;/q-1;.

What are the key properties of CID 170942437?

CID 170942437 has a molecular weight of 1358.58 g/mol, XLogP of 21.99, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170942437 is sourced from PubChem (CID 170942437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).