CID 168796758

C82H75N5OPt-2 — CID 168796758

About CID 168796758

CID 168796758 (PubChem CID 168796758) has the molecular formula C82H75N5OPt-2 and a molecular weight of 1341.61 g/mol.

Molecular Properties

• Compound Name: CID 168796758
• PubChem CID: 168796758
• Molecular Formula: C82H75N5OPt-2
• Molecular Weight: 1341.61 g/mol
• Exact Mass: 1340.56
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc3c2Nc2[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4)c(C(C)(C)C)cc2-c2ccccc2N(c2ccccc2)c2ccccc2-3)c1
• InChI: InChI=1S/C82H75N5O.Pt/c1-79(2,3)56-43-44-83-70(49-56)68-48-58(81(7,8)9)47-67-63-38-23-25-40-73(63)87(59-33-20-15-21-34-59)72-39-24-22-37-62(72)66-51-69(82(10,11)12)76(52-71(66)84-77(67)68)88-61-36-28-35-60(50-61)85-53-86(75-42-27-26-41-74(75)85)78-64(54-29-16-13-17-30-54)45-57(80(4,5)6)46-65(78)55-31-18-14-19-32-55;/h13-49,51,84H,1-12H3;/q-2
• InChIKey: ZUKBGBBGTUQMCK-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 47.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.61
LogP ≤ 5	22.34
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 168796758?

The IUPAC name of CID 168796758 (CID 168796758) is not available.

What is the SMILES notation for CID 168796758?

The canonical SMILES for CID 168796758 is CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc3c2Nc2[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)ccc4)c(C(C)(C)C)cc2-c2ccccc2N(c2ccccc2)c2ccccc2-3)c1.

What is the InChIKey of CID 168796758?

The InChIKey is ZUKBGBBGTUQMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H75N5O.Pt/c1-79(2,3)56-43-44-83-70(49-56)68-48-58(81(7,8)9)47-67-63-38-23-25-40-73(63)87(59-33-20-15-21-34-59)72-39-24-22-37-62(72)66-51-69(82(10,11)12)76(52-71(66)84-77(67)68)88-61-36-28-35-60(50-61)85-53-86(75-42-27-26-41-74(75)85)78-64(54-29-16-13-17-30-54)45-57(80(4,5)6)46-65(78)55-31-18-14-19-32-55;/h13-49,51,84H,1-12H3;/q-2;.

What are the key properties of CID 168796758?

CID 168796758 has a molecular weight of 1341.61 g/mol, XLogP of 22.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168796758 is sourced from PubChem (CID 168796758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).