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

C34H22N2S6 — CID 58340088

IUPAC7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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(-n2c3cc(C)sc3c3sc4c5sc6c(sc7c8sc(C)cc8n(-c8ccc(C)cc8)c67)c5sc4c32)cc1
InChIInChI=1S/C34H22N2S6/c1-15-5-9-19(10-6-15)35-21-13-17(3)37-25(21)27-23(35)29-31(39-27)33-34(41-29)32-30(42-33)24-28(40-32)26-22(14-18(4)38-26)36(24)20-11-7-16(2)8-12-20/h5-14H,1-4H3
InChIKeyJJIGKXHDNGJYLM-UHFFFAOYSA-N
MW650.97 g/mol
LogP12.94
Rot. Bonds2

About 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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 58340088) has the molecular formula C34H22N2S6 and a molecular weight of 650.97 g/mol. Its IUPAC name is 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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 CID58340088
Molecular FormulaC34H22N2S6
Molecular Weight650.97 g/mol
Exact Mass650.01
IUPAC Name7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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(-n2c3cc(C)sc3c3sc4c5sc6c(sc7c8sc(C)cc8n(-c8ccc(C)cc8)c67)c5sc4c32)cc1
InChIInChI=1S/C34H22N2S6/c1-15-5-9-19(10-6-15)35-21-13-17(3)37-25(21)27-23(35)29-31(39-27)33-34(41-29)32-30(42-33)24-28(40-32)26-22(14-18(4)38-26)36(24)20-11-7-16(2)8-12-20/h5-14H,1-4H3
InChIKeyJJIGKXHDNGJYLM-UHFFFAOYSA-N
XLogP12.94
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.97
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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 58340088) is 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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(-n2c3cc(C)sc3c3sc4c5sc6c(sc7c8sc(C)cc8n(-c8ccc(C)cc8)c67)c5sc4c32)cc1.
What is the InChIKey of 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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 JJIGKXHDNGJYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2S6/c1-15-5-9-19(10-6-15)35-21-13-17(3)37-25(21)27-23(35)29-31(39-27)33-34(41-29)32-30(42-33)24-28(40-32)26-22(14-18(4)38-26)36(24)20-11-7-16(2)8-12-20/h5-14H,1-4H3.
What are the key properties of 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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 650.97 g/mol, XLogP of 12.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-dimethyl-10,23-bis(4-methylphenyl)-3,6,13,16,19,26-hexathia-10,23-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 58340088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).