7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C42H40N4O4S2 — CID 130332709

IUPAC7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCC(CC)CN1C(=O)c2ccc3c4c(N=C=S)cc5c6c(ccc(c7c(N=C=S)cc(c2c37)C1=O)c64)C(=O)N(CC(CC)CCCC)C5=O
InChIInChI=1S/C42H40N4O4S2/c1-5-9-11-23(7-3)19-45-39(47)27-15-13-25-36-32(44-22-52)18-30-34-28(40(48)46(42(30)50)20-24(8-4)12-10-6-2)16-14-26(38(34)36)35-31(43-21-51)17-29(41(45)49)33(27)37(25)35/h13-18,23-24H,5-12,19-20H2,1-4H3
InChIKeyQKFRZWXXOLROCL-UHFFFAOYSA-N
MW728.94 g/mol
LogP10.83
Rot. Bonds14

About 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 130332709) has the molecular formula C42H40N4O4S2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
PubChem CID130332709
Molecular FormulaC42H40N4O4S2
Molecular Weight728.94 g/mol
Exact Mass728.25
IUPAC Name7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
SMILESCCCCC(CC)CN1C(=O)c2ccc3c4c(N=C=S)cc5c6c(ccc(c7c(N=C=S)cc(c2c37)C1=O)c64)C(=O)N(CC(CC)CCCC)C5=O
InChIInChI=1S/C42H40N4O4S2/c1-5-9-11-23(7-3)19-45-39(47)27-15-13-25-36-32(44-22-52)18-30-34-28(40(48)46(42(30)50)20-24(8-4)12-10-6-2)16-14-26(38(34)36)35-31(43-21-51)17-29(41(45)49)33(27)37(25)35/h13-18,23-24H,5-12,19-20H2,1-4H3
InChIKeyQKFRZWXXOLROCL-UHFFFAOYSA-N
XLogP10.83
TPSA99.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,22-bis(2-ethylhexyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 58212311
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
7,18-bis(2-ethylhexyl)-11,22-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
CID 122395305
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
6-(2-ethylhexyl)-13-[3-[13-(2-ethylhexyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 132938430
6-(2-ethylhexyl)-13-(2-methylbutyl)-7,14-bis(sulfanylidene)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,12-dione;6-(2-ethylhexyl)-13-(2-methylbutyl)-14-sulfanylidene-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12-trione
CID 123611859
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-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 59194256
2-(2-ethylhexyl)-6-sulfanylbenzo[de]isoquinoline-1,3-dione
CID 126632900
5-(2-ethylhexyl)furo[3,4-c]pyrrole-4,6-dione
CID 102293952
9,16-bis(2-ethylhexyl)-4-[2,3,4,5,6-pentakis[9,16-bis(2-ethylhexyl)-8,10,15,17-tetraoxo-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaen-4-yl]phenyl]-3-thia-9,16-diazapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1,4,6,11(19),12,14(18)-hexaene-8,10,15,17-tetrone
CID 177498098
2-(2-ethylhexyl)-6-(2-ethylhexylamino)benzo[de]isoquinoline-1,3-dione
CID 54531572

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 130332709) is 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCC(CC)CN1C(=O)c2ccc3c4c(N=C=S)cc5c6c(ccc(c7c(N=C=S)cc(c2c37)C1=O)c64)C(=O)N(CC(CC)CCCC)C5=O.
What is the InChIKey of 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
The InChIKey is QKFRZWXXOLROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O4S2/c1-5-9-11-23(7-3)19-45-39(47)27-15-13-25-36-32(44-22-52)18-30-34-28(40(48)46(42(30)50)20-24(8-4)12-10-6-2)16-14-26(38(34)36)35-31(43-21-51)17-29(41(45)49)33(27)37(25)35/h13-18,23-24H,5-12,19-20H2,1-4H3.
What are the key properties of 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?
7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 728.94 g/mol, XLogP of 10.83, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(2-ethylhexyl)-11,22-diisothiocyanato-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 130332709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).