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

C62H26Br4N2S12 — CID 157280722

IUPAC9,24-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
SMILESCc1ccc(-n2c3c4ccc(Br)cc4sc3c3sc4c5cc6sc7c8ccc(Br)cc8sc7c6cc5sc4c32)cc1.Cc1ccc(-n2c3cc(Br)sc3c3sc4c5cc6sc7c(sc8c9sc(Br)cc9sc87)c6cc5sc4c32)cc1
InChIInChI=1S/C33H15Br2NS5.C29H11Br2NS7/c1-14-2-6-17(7-3-14)36-26-18-8-4-15(34)10-22(18)39-31(26)33-27(36)32-30(41-33)21-13-24-20(12-25(21)40-32)29-28(38-24)19-9-5-16(35)11-23(19)37-29;1-10-2-4-11(5-3-10)32-14-8-18(30)36-23(14)26-20(32)25-21(38-26)12-6-16-13(7-15(12)33-25)22-27(34-16)29-28(39-22)24-17(35-29)9-19(31)37-24/h2-13H,1H3;2-9H,1H3
InChIKeyAZQCQRYJVPLVDV-UHFFFAOYSA-N
MW1503.32 g/mol
LogP27.81
Rot. Bonds2

About 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

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 (PubChem CID 157280722) has the molecular formula C62H26Br4N2S12 and a molecular weight of 1503.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9,24-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
PubChem CID157280722
Molecular FormulaC62H26Br4N2S12
Molecular Weight1503.32 g/mol
Exact Mass1497.55
IUPAC Name9,24-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
SMILESCc1ccc(-n2c3c4ccc(Br)cc4sc3c3sc4c5cc6sc7c8ccc(Br)cc8sc7c6cc5sc4c32)cc1.Cc1ccc(-n2c3cc(Br)sc3c3sc4c5cc6sc7c(sc8c9sc(Br)cc9sc87)c6cc5sc4c32)cc1
InChIInChI=1S/C33H15Br2NS5.C29H11Br2NS7/c1-14-2-6-17(7-3-14)36-26-18-8-4-15(34)10-22(18)39-31(26)33-27(36)32-30(41-33)21-13-24-20(12-25(21)40-32)29-28(38-24)19-9-5-16(35)11-23(19)37-29;1-10-2-4-11(5-3-10)32-14-8-18(30)36-23(14)26-20(32)25-21(38-26)12-6-16-13(7-15(12)33-25)22-27(34-16)29-28(39-22)24-17(35-29)9-19(31)37-24/h2-13H,1H3;2-9H,1H3
InChIKeyAZQCQRYJVPLVDV-UHFFFAOYSA-N
XLogP27.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.32
LogP ≤ 527.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene
CID 126491862
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
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
4,11-dibromo-7-methyl-3,12-dithia-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-8-one
CID 70936308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2c3c4ccc(Br)cc4sc3c3sc4c5cc6sc7c8ccc(Br)cc8sc7c6cc5sc4c32)cc1.Cc1ccc(-n2c3cc(Br)sc3c3sc4c5cc6sc7c(sc8c9sc(Br)cc9sc87)c6cc5sc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is AZQCQRYJVPLVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15Br2NS5.C29H11Br2NS7/c1-14-2-6-17(7-3-14)36-26-18-8-4-15(34)10-22(18)39-31(26)33-27(36)32-30(41-33)21-13-24-20(12-25(21)40-32)29-28(38-24)19-9-5-16(35)11-23(19)37-29;1-10-2-4-11(5-3-10)32-14-8-18(30)36-23(14)26-20(32)25-21(38-26)12-6-16-13(7-15(12)33-25)22-27(34-16)29-28(39-22)24-17(35-29)9-19(31)37-24/h2-13H,1H3;2-9H,1H3.
What are the key properties of 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?
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 has a molecular weight of 1503.32 g/mol, XLogP of 27.81, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157280722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).