7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione

C39H40N2O2S2 — CID 123359703

IUPAC7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione
SMILESCCCCCCCCC(C)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=S)c64)C(=O)N(CC(C)C)C5=S
InChIInChI=1S/C39H40N2O2S2/c1-5-6-7-8-9-10-11-23(4)21-41-37(43)29-17-13-25-26-14-18-30-34-28(36(42)40(38(30)44)20-22(2)3)16-12-24(32(26)34)27-15-19-31(39(41)45)35(29)33(25)27/h12-19,22-23H,5-11,20-21H2,1-4H3
InChIKeyWNEPYQAUTIQMPT-UHFFFAOYSA-N
MW632.89 g/mol
LogP10.04
Rot. Bonds11

About 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione

7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione (PubChem CID 123359703) has the molecular formula C39H40N2O2S2 and a molecular weight of 632.89 g/mol. Its IUPAC name is 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione.

Molecular Properties

Compound Name7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione
PubChem CID123359703
Molecular FormulaC39H40N2O2S2
Molecular Weight632.89 g/mol
Exact Mass632.25
IUPAC Name7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione
SMILESCCCCCCCCC(C)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=S)c64)C(=O)N(CC(C)C)C5=S
InChIInChI=1S/C39H40N2O2S2/c1-5-6-7-8-9-10-11-23(4)21-41-37(43)29-17-13-25-26-14-18-30-34-28(36(42)40(38(30)44)20-22(2)3)16-12-24(32(26)34)27-15-19-31(39(41)45)35(29)33(25)27/h12-19,22-23H,5-11,20-21H2,1-4H3
InChIKeyWNEPYQAUTIQMPT-UHFFFAOYSA-N
XLogP10.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione with MolForge

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Related Compounds

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
7,18-bis(3-octyltridecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrathione
CID 134574155
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
7,22-dihexyl-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 101144513
17-methylidene-7,18-bis[(2S)-nonan-2-yl]-8,19-bis(sulfanylidene)-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-decaen-6-one
CID 58321642
7,22-di(pentadecan-8-yl)-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 59660947
7,18-diheptyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone;ethane
CID 156899689
7-butyl-18-heptan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20829636
7-tridecan-7-yl-18-undecyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 122391672
bis(7-methyl-18-(2-methylbutyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone);pentane
CID 158170889
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036

Frequently Asked Questions

What is the IUPAC name of 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione?
The IUPAC name of 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione (CID 123359703) is 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione.
What is the SMILES notation for 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione?
The canonical SMILES for 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione is CCCCCCCCC(C)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=S)c64)C(=O)N(CC(C)C)C5=S.
What is the InChIKey of 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione?
The InChIKey is WNEPYQAUTIQMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O2S2/c1-5-6-7-8-9-10-11-23(4)21-41-37(43)29-17-13-25-26-14-18-30-34-28(36(42)40(38(30)44)20-22(2)3)16-12-24(32(26)34)27-15-19-31(39(41)45)35(29)33(25)27/h12-19,22-23H,5-11,20-21H2,1-4H3.
What are the key properties of 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione?
7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione has a molecular weight of 632.89 g/mol, XLogP of 10.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyldecyl)-18-(2-methylpropyl)-8,19-bis(sulfanylidene)-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-6,17-dione is sourced from PubChem (CID 123359703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).