7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene

C50H30N2O2S6 — CID 58339812

IUPAC7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene
SMILESCc1ccc(-n2c3c4sc(-c5cc6ccc(C)cc6o5)cc4sc3c3sc4c(sc5c6sc7cc(-c8cc9ccc(C)cc9o8)sc7c6n(-c6ccc(C)cc6)c54)c32)cc1
InChIInChI=1S/C50H30N2O2S6/c1-23-7-13-29(14-8-23)51-39-43-37(21-35(55-43)33-19-27-11-5-25(3)17-31(27)53-33)57-45(39)47-41(51)49-50(59-47)42-48(60-49)46-40(52(42)30-15-9-24(2)10-16-30)44-38(58-46)22-36(56-44)34-20-28-12-6-26(4)18-32(28)54-34/h5-22H,1-4H3
InChIKeyIOSSEDMTOUKUBN-UHFFFAOYSA-N
MW883.20 g/mol
LogP17.77
Rot. Bonds4

About 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene

7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene (PubChem CID 58339812) has the molecular formula C50H30N2O2S6 and a molecular weight of 883.20 g/mol. Its IUPAC name is 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene.

Molecular Properties

Compound Name7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene
PubChem CID58339812
Molecular FormulaC50H30N2O2S6
Molecular Weight883.20 g/mol
Exact Mass882.06
IUPAC Name7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene
SMILESCc1ccc(-n2c3c4sc(-c5cc6ccc(C)cc6o5)cc4sc3c3sc4c(sc5c6sc7cc(-c8cc9ccc(C)cc9o8)sc7c6n(-c6ccc(C)cc6)c54)c32)cc1
InChIInChI=1S/C50H30N2O2S6/c1-23-7-13-29(14-8-23)51-39-43-37(21-35(55-43)33-19-27-11-5-25(3)17-31(27)53-33)57-45(39)47-41(51)49-50(59-47)42-48(60-49)46-40(52(42)30-15-9-24(2)10-16-30)44-38(58-46)22-36(56-44)34-20-28-12-6-26(4)18-32(28)54-34/h5-22H,1-4H3
InChIKeyIOSSEDMTOUKUBN-UHFFFAOYSA-N
XLogP17.77
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.20
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene?
The IUPAC name of 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene (CID 58339812) is 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene.
What is the SMILES notation for 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene?
The canonical SMILES for 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene is Cc1ccc(-n2c3c4sc(-c5cc6ccc(C)cc6o5)cc4sc3c3sc4c(sc5c6sc7cc(-c8cc9ccc(C)cc9o8)sc7c6n(-c6ccc(C)cc6)c54)c32)cc1.
What is the InChIKey of 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene?
The InChIKey is IOSSEDMTOUKUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O2S6/c1-23-7-13-29(14-8-23)51-39-43-37(21-35(55-43)33-19-27-11-5-25(3)17-31(27)53-33)57-45(39)47-41(51)49-50(59-47)42-48(60-49)46-40(52(42)30-15-9-24(2)10-16-30)44-38(58-46)22-36(56-44)34-20-28-12-6-26(4)18-32(28)54-34/h5-22H,1-4H3.
What are the key properties of 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene?
7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene has a molecular weight of 883.20 g/mol, XLogP of 17.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-bis(6-methyl-1-benzofuran-2-yl)-3,16-bis(4-methylphenyl)-6,10,13,19,23,26-hexathia-3,16-diazaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaene is sourced from PubChem (CID 58339812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).