7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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

C27H15NOS6 — CID 58339945

IUPAC7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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(-n2c3cc(C)sc3c3sc4c5sc6c7oc8cc(C)sc8c7sc6c5sc4c32)cc1
InChIInChI=1S/C27H15NOS6/c1-10-4-6-13(7-5-10)28-14-8-11(2)30-18(14)20-16(28)21-24(32-20)26-27(33-21)25-23(35-26)17-22(34-25)19-15(29-17)9-12(3)31-19/h4-9H,1-3H3
InChIKeySPYPNJQWNAADQJ-UHFFFAOYSA-N
MW561.83 g/mol
LogP11.44
Rot. Bonds1

About 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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 58339945) has the molecular formula C27H15NOS6 and a molecular weight of 561.83 g/mol. Its IUPAC name is 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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 CID58339945
Molecular FormulaC27H15NOS6
Molecular Weight561.83 g/mol
Exact Mass560.95
IUPAC Name7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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(-n2c3cc(C)sc3c3sc4c5sc6c7oc8cc(C)sc8c7sc6c5sc4c32)cc1
InChIInChI=1S/C27H15NOS6/c1-10-4-6-13(7-5-10)28-14-8-11(2)30-18(14)20-16(28)21-24(32-20)26-27(33-21)25-23(35-26)17-22(34-25)19-15(29-17)9-12(3)31-19/h4-9H,1-3H3
InChIKeySPYPNJQWNAADQJ-UHFFFAOYSA-N
XLogP11.44
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.83
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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 58339945) is 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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(-n2c3cc(C)sc3c3sc4c5sc6c7oc8cc(C)sc8c7sc6c5sc4c32)cc1.
What is the InChIKey of 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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 SPYPNJQWNAADQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NOS6/c1-10-4-6-13(7-5-10)28-14-8-11(2)30-18(14)20-16(28)21-24(32-20)26-27(33-21)25-23(35-26)17-22(34-25)19-15(29-17)9-12(3)31-19/h4-9H,1-3H3.
What are the key properties of 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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 561.83 g/mol, XLogP of 11.44, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-dimethyl-23-(4-methylphenyl)-10-oxa-3,6,13,16,19,26-hexathia-23-azaoctacyclo[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 58339945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).