9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene

C31H17NO2S5 — CID 58339889

IUPAC9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
SMILESCc1ccc(-n2c3cc(C)sc3c3sc4c5cc6oc7c(sc8c9sc(C)cc9sc78)c6cc5oc4c32)cc1
InChIInChI=1S/C31H17NO2S5/c1-12-4-6-15(7-5-12)32-18-8-13(2)35-27(18)29-22(32)23-25(38-29)16-10-20-17(11-19(16)33-23)26-24(34-20)30-31(39-26)28-21(37-30)9-14(3)36-28/h4-11H,1-3H3
InChIKeyCCQZBMLTNFITCI-UHFFFAOYSA-N
MW595.82 g/mol
LogP12.12
Rot. Bonds1

About 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene

9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene (PubChem CID 58339889) has the molecular formula C31H17NO2S5 and a molecular weight of 595.82 g/mol. Its IUPAC name is 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene.

Molecular Properties

Compound Name9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
PubChem CID58339889
Molecular FormulaC31H17NO2S5
Molecular Weight595.82 g/mol
Exact Mass594.99
IUPAC Name9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
SMILESCc1ccc(-n2c3cc(C)sc3c3sc4c5cc6oc7c(sc8c9sc(C)cc9sc78)c6cc5oc4c32)cc1
InChIInChI=1S/C31H17NO2S5/c1-12-4-6-15(7-5-12)32-18-8-13(2)35-27(18)29-22(32)23-25(38-29)16-10-20-17(11-19(16)33-23)26-24(34-20)30-31(39-26)28-21(37-30)9-14(3)36-28/h4-11H,1-3H3
InChIKeyCCQZBMLTNFITCI-UHFFFAOYSA-N
XLogP12.12
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene with MolForge

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Related Compounds

9,24-dimethyl-20-(4-methylphenyl)-15,30-dioxa-5,8,12,23,27-pentathia-20-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene
CID 58339917
9,24-dimethyl-12,27-bis(4-methylphenyl)-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
CID 58340071
10,26-dimethyl-21-(4-methylphenyl)-16,29-dioxa-5,13,32-trithia-21-azanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1,3(17),4(15),6(14),7(12),8,10,18,20(31),22(30),23(28),24,26-tridecaene
CID 58339962
9,20,20,24-tetramethyl-5-(4-methylphenyl)-15,30-dioxa-8,12,23,27-tetrathia-5-aza-20-silanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
CID 58340100
9,24-dibromo-27-(4-methylphenyl)-5,8,12,15,20,23,30-heptathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene;9,25-dibromo-14-(4-methylphenyl)-3,6,17,22,30-pentathia-14-azanonacyclo[16.14.0.02,16.04,15.05,13.07,12.020,31.021,29.023,28]dotriaconta-1(18),2(16),4(15),5(13),7(12),8,10,19,21(29),23(28),24,26,31-tridecaene
CID 157280722
10,26-dimethyl-13,29-bis(4-methylphenyl)-16,32-dioxa-5,21-dithia-13,29-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene;10,26-dimethyl-5,21-bis(4-methylphenyl)-29,29-diphenyl-13,16,32-trithia-5,21-diaza-29-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 159524622
8,21-dimethyl-18-(4-methylphenyl)-5-oxa-13,26-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-18-(4-methylphenyl)-26-oxa-5,13-dithia-18-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene;8,21-dimethyl-26-(4-methylphenyl)-13-oxa-5,18-dithia-26-azaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 159523994
8,21-dimethyl-13,26-bis(4-methylphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene;8,21-dimethyl-5,18-bis(4-methylphenyl)-13-oxa-26-thia-5,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13,26-bis(4-methylphenyl)-5-oxa-18-thia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 160957299
9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
CID 58340026
7,15-dibromo-11-(4-methylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 71182034
8,21-dimethyl-5,18,26-tris(4-methylphenyl)-13-thia-5,18,26-triazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 58339783
10,21,21,26-tetramethyl-5-(4-methylphenyl)-13,16,32-trioxa-29-thia-5-aza-21-silanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7(12),8,10,17,20(31),22(30),23(28),24,26-tridecaene
CID 58340068

Frequently Asked Questions

What is the IUPAC name of 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
The IUPAC name of 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene (CID 58339889) is 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene.
What is the SMILES notation for 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
The canonical SMILES for 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene is Cc1ccc(-n2c3cc(C)sc3c3sc4c5cc6oc7c(sc8c9sc(C)cc9sc78)c6cc5oc4c32)cc1.
What is the InChIKey of 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
The InChIKey is CCQZBMLTNFITCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17NO2S5/c1-12-4-6-15(7-5-12)32-18-8-13(2)35-27(18)29-22(32)23-25(38-29)16-10-20-17(11-19(16)33-23)26-24(34-20)30-31(39-26)28-21(37-30)9-14(3)36-28/h4-11H,1-3H3.
What are the key properties of 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene?
9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene has a molecular weight of 595.82 g/mol, XLogP of 12.12, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,24-dimethyl-27-(4-methylphenyl)-15,30-dioxa-5,8,12,20,23-pentathia-27-azanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1,3(16),4(14),6(13),7(11),9,17,19(29),21(28),22(26),24-undecaene is sourced from PubChem (CID 58339889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).