7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

C42H34N6O4S4 — CID 130332733

About 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (PubChem CID 130332733) has the molecular formula C42H34N6O4S4 and a molecular weight of 815.04 g/mol. Its IUPAC name is 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• PubChem CID: 130332733
• Molecular Formula: C42H34N6O4S4
• Molecular Weight: 815.04 g/mol
• Exact Mass: 814.15
• IUPAC Name: 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• SMILES: CCCCC(CC)N1C(=O)c2cc(N=C=S)c3c4c(N=C=S)cc5c6c(cc(N=C=S)c(c7c(N=C=S)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CCCC)C5=O
• InChI: InChI=1S/C42H34N6O4S4/c1-5-9-11-21(7-3)47-39(49)23-13-27(43-17-53)33-35-29(45-19-55)15-25-32-26(42(52)48(41(25)51)22(8-4)12-10-6-2)16-30(46-20-56)36(38(32)35)34-28(44-18-54)14-24(40(47)50)31(23)37(33)34/h13-16,21-22H,5-12H2,1-4H3
• InChIKey: PGZVUKMTNQALNY-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 124.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.04
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone (CID 130332733) is 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is CCCCC(CC)N1C(=O)c2cc(N=C=S)c3c4c(N=C=S)cc5c6c(cc(N=C=S)c(c7c(N=C=S)cc(c2c37)C1=O)c64)C(=O)N(C(CC)CCCC)C5=O.

What is the InChIKey of 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

The InChIKey is PGZVUKMTNQALNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N6O4S4/c1-5-9-11-21(7-3)47-39(49)23-13-27(43-17-53)33-35-29(45-19-55)15-25-32-26(42(52)48(41(25)51)22(8-4)12-10-6-2)16-30(46-20-56)36(38(32)35)34-28(44-18-54)14-24(40(47)50)31(23)37(33)34/h13-16,21-22H,5-12H2,1-4H3.

What are the key properties of 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone?

7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone has a molecular weight of 815.04 g/mol, XLogP of 11.80, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-di(heptan-3-yl)-11,14,22,26-tetraisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 130332733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).