6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate

C48H60FeN18O4S2 — CID 139160837

About 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate

6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate (PubChem CID 139160837) has the molecular formula C48H60FeN18O4S2 and a molecular weight of 1073.11 g/mol. Its IUPAC name is 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate.

Molecular Properties

• Compound Name: 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate
• PubChem CID: 139160837
• Molecular Formula: C48H60FeN18O4S2
• Molecular Weight: 1073.11 g/mol
• Exact Mass: 1072.38
• IUPAC Name: 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate
• SMILES: CCN(CC)c1nc(N2CCOCCOCCN(c3nc(N(CC)CC)nc(N(c4ccccn4)c4ccccn4)n3)CCOCCOCC2)nc(N(c2ccccn2)c2ccccn2)n1.[Fe+2].[N-]=C=S.[N-]=C=S
• InChI: InChI=1S/C46H60N16O4.2CNS.Fe/c1-5-57(6-2)41-51-43(55-45(53-41)61(37-17-9-13-21-47-37)38-18-10-14-22-48-38)59-25-29-63-33-35-65-31-27-60(28-32-66-36-34-64-30-26-59)44-52-42(58(7-3)8-4)54-46(56-44)62(39-19-11-15-23-49-39)40-20-12-16-24-50-40;2*2-1-3;/h9-24H,5-8,25-36H2,1-4H3;;;/q;2*-1;+2
• InChIKey: NCGGEMZCHQGQOK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 229.86 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.11
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate?

The IUPAC name of 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate (CID 139160837) is 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate.

What is the SMILES notation for 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate?

The canonical SMILES for 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate is CCN(CC)c1nc(N2CCOCCOCCN(c3nc(N(CC)CC)nc(N(c4ccccn4)c4ccccn4)n3)CCOCCOCC2)nc(N(c2ccccn2)c2ccccn2)n1.[Fe+2].[N-]=C=S.[N-]=C=S.

What is the InChIKey of 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate?

The InChIKey is NCGGEMZCHQGQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N16O4.2CNS.Fe/c1-5-57(6-2)41-51-43(55-45(53-41)61(37-17-9-13-21-47-37)38-18-10-14-22-48-38)59-25-29-63-33-35-65-31-27-60(28-32-66-36-34-64-30-26-59)44-52-42(58(7-3)8-4)54-46(56-44)62(39-19-11-15-23-49-39)40-20-12-16-24-50-40;2*2-1-3;/h9-24H,5-8,25-36H2,1-4H3;;;/q;2*-1;+2.

What are the key properties of 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate?

6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate has a molecular weight of 1073.11 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[16-[4-(diethylamino)-6-(dipyridin-2-ylamino)-1,3,5-triazin-2-yl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-4-N,4-N-diethyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4-diamine;iron(2+);diisothiocyanate is sourced from PubChem (CID 139160837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).