CID 168796798

C78H67N5OPt-2 — CID 168796798

About CID 168796798

CID 168796798 (PubChem CID 168796798) has the molecular formula C78H67N5OPt-2 and a molecular weight of 1285.51 g/mol.

Molecular Properties

• Compound Name: CID 168796798
• PubChem CID: 168796798
• Molecular Formula: C78H67N5OPt-2
• Molecular Weight: 1285.51 g/mol
• Exact Mass: 1284.50
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)c(C(C)(C)C)cc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3cc(C(C)(C)C)ccc32)c1
• InChI: InChI=1S/C78H67N5O.Pt/c1-76(2,3)55-43-44-69-64(47-55)62-35-19-21-39-67(62)82(57-31-17-12-18-32-57)68-40-22-20-36-63(68)65-50-66(78(7,8)9)73(51-72(65)83(69)74-48-56(45-46-79-74)77(4,5)6)84-59-34-25-33-58(49-59)80-52-81(71-42-24-23-41-70(71)80)75-60(53-27-13-10-14-28-53)37-26-38-61(75)54-29-15-11-16-30-54;/h10-48,50H,1-9H3;/q-2
• InChIKey: LQOMVUFHJCHIHM-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.51
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
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 168796798?

The IUPAC name of CID 168796798 (CID 168796798) is not available.

What is the SMILES notation for CID 168796798?

The canonical SMILES for CID 168796798 is CC(C)(C)c1ccnc(N2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)c(C(C)(C)C)cc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3cc(C(C)(C)C)ccc32)c1.

What is the InChIKey of CID 168796798?

The InChIKey is LQOMVUFHJCHIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H67N5O.Pt/c1-76(2,3)55-43-44-69-64(47-55)62-35-19-21-39-67(62)82(57-31-17-12-18-32-57)68-40-22-20-36-63(68)65-50-66(78(7,8)9)73(51-72(65)83(69)74-48-56(45-46-79-74)77(4,5)6)84-59-34-25-33-58(49-59)80-52-81(71-42-24-23-41-70(71)80)75-60(53-27-13-10-14-28-53)37-26-38-61(75)54-29-15-11-16-30-54;/h10-48,50H,1-9H3;/q-2;.

What are the key properties of CID 168796798?

CID 168796798 has a molecular weight of 1285.51 g/mol, XLogP of 21.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 168796798 is sourced from PubChem (CID 168796798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).