25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)

C68H48N4OPtS2 — CID 168811595

About 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)

25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+) (PubChem CID 168811595) has the molecular formula C68H48N4OPtS2 and a molecular weight of 1196.37 g/mol. Its IUPAC name is 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+).

Molecular Properties

• Compound Name: 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)
• PubChem CID: 168811595
• Molecular Formula: C68H48N4OPtS2
• Molecular Weight: 1196.37 g/mol
• Exact Mass: 1195.29
• IUPAC Name: 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)
• SMILES: CC(C)(C)c1cc(Oc2[c-]c(-c3ncnc4c5c(sc34)-c3ccccc3-c3ccccc3-c3ccccc3-5)cc(C(C)(C)C)c2)[c-]c(-c2ncnc3c4c(sc23)-c2ccccc2-c2ccccc2-c2ccccc2-4)c1.[Pt+2]
• InChI: InChI=1S/C68H48N4OS2.Pt/c1-67(2,3)41-31-39(59-65-61(71-37-69-59)57-53-27-15-11-23-49(53)45-19-7-9-21-47(45)51-25-13-17-29-55(51)63(57)74-65)33-43(35-41)73-44-34-40(32-42(36-44)68(4,5)6)60-66-62(72-38-70-60)58-54-28-16-12-24-50(54)46-20-8-10-22-48(46)52-26-14-18-30-56(52)64(58)75-66;/h7-32,35-38H,1-6H3;/q-2;+2/b49-45-,50-46-,51-47-,52-48-,57-53-,58-54-,63-55+,64-56+
• InChIKey: MQAAJIPAJMIIBZ-BSURWBIRSA-N
• XLogP: 18.98
• TPSA: 60.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.37
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)?

The IUPAC name of 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+) (CID 168811595) is 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+).

What is the SMILES notation for 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)?

The canonical SMILES for 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+) is CC(C)(C)c1cc(Oc2[c-]c(-c3ncnc4c5c(sc34)-c3ccccc3-c3ccccc3-c3ccccc3-5)cc(C(C)(C)C)c2)[c-]c(-c2ncnc3c4c(sc23)-c2ccccc2-c2ccccc2-c2ccccc2-4)c1.[Pt+2].

What is the InChIKey of 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)?

The InChIKey is MQAAJIPAJMIIBZ-BSURWBIRSA-N. The full InChI is InChI=1S/C68H48N4OS2.Pt/c1-67(2,3)41-31-39(59-65-61(71-37-69-59)57-53-27-15-11-23-49(53)45-19-7-9-21-47(45)51-25-13-17-29-55(51)63(57)74-65)33-43(35-41)73-44-34-40(32-42(36-44)68(4,5)6)60-66-62(72-38-70-60)58-54-28-16-12-24-50(54)46-20-8-10-22-48(46)52-26-14-18-30-56(52)64(58)75-66;/h7-32,35-38H,1-6H3;/q-2;+2/b49-45-,50-46-,51-47-,52-48-,57-53-,58-54-,63-55+,64-56+;.

What are the key properties of 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+)?

25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+) has a molecular weight of 1196.37 g/mol, XLogP of 18.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 25-[3-tert-butyl-5-[3-tert-butyl-5-(27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)benzene-6-id-1-yl]oxybenzene-6-id-1-yl]-27-thia-22,24-diazahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene;platinum(2+) is sourced from PubChem (CID 168811595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).