CID 171576349

C72H54N7OPt-3 — CID 171576349

About CID 171576349

CID 171576349 (PubChem CID 171576349) has the molecular formula C72H54N7OPt-3 and a molecular weight of 1228.35 g/mol.

Molecular Properties

• Compound Name: CID 171576349
• PubChem CID: 171576349
• Molecular Formula: C72H54N7OPt-3
• Molecular Weight: 1228.35 g/mol
• Exact Mass: 1227.41
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccncc7)cc(C(C)(C)C)cc6-c6ccncc6)c6ccccc65)ccc4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt]
• InChI: InChI=1S/C72H54N7O.Pt/c1-71(2,3)47-33-38-75-66(41-47)78-63-27-28-64-67(54-19-8-7-17-52(54)55-20-14-21-56-53-18-9-10-22-60(53)79(64)70(55)56)68(63)57-26-25-51(43-65(57)78)80-50-16-13-15-49(42-50)76-44-77(62-24-12-11-23-61(62)76)69-58(45-29-34-73-35-30-45)39-48(72(4,5)6)40-59(69)46-31-36-74-37-32-46;/h7-41,44H,1-6H3;/q-3
• InChIKey: SVEORBUSBCQPJT-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 64.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.35
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 171576349?

The IUPAC name of CID 171576349 (CID 171576349) is not available.

What is the SMILES notation for CID 171576349?

The canonical SMILES for CID 171576349 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccncc7)cc(C(C)(C)C)cc6-c6ccncc6)c6ccccc65)ccc4)ccc3c3c4c(ccc32)-n2c3ccccc3c3cccc(c32)-c2ccccc2-4)c1.[Pt].

What is the InChIKey of CID 171576349?

The InChIKey is SVEORBUSBCQPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N7O.Pt/c1-71(2,3)47-33-38-75-66(41-47)78-63-27-28-64-67(54-19-8-7-17-52(54)55-20-14-21-56-53-18-9-10-22-60(53)79(64)70(55)56)68(63)57-26-25-51(43-65(57)78)80-50-16-13-15-49(42-50)76-44-77(62-24-12-11-23-61(62)76)69-58(45-29-34-73-35-30-45)39-48(72(4,5)6)40-59(69)46-31-36-74-37-32-46;/h7-41,44H,1-6H3;/q-3;.

What are the key properties of CID 171576349?

CID 171576349 has a molecular weight of 1228.35 g/mol, XLogP of 18.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171576349 is sourced from PubChem (CID 171576349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).