3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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

C35H25N3S4Se — CID 58340116

IUPAC3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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)sc3c3c2c2sc4c(sc5c6[se]c7cc(C)sc7c6n(C)c45)c2n3-c2ccc(C)cc2)cc1
InChIInChI=1S/C35H25N3S4Se/c1-16-6-10-20(11-7-16)37-22-14-18(3)39-29(22)24-25(37)31-27(38(24)21-12-8-17(2)9-13-21)33-32(41-31)26-34(42-33)35-28(36(26)5)30-23(43-35)15-19(4)40-30/h6-15H,1-5H3
InChIKeyRONORDHNAOIGBS-UHFFFAOYSA-N
MW694.83 g/mol
LogP11.22
Rot. Bonds2

About 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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

3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 58340116) has the molecular formula C35H25N3S4Se and a molecular weight of 694.83 g/mol. Its IUPAC name is 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 Name3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 CID58340116
Molecular FormulaC35H25N3S4Se
Molecular Weight694.83 g/mol
Exact Mass695.01
IUPAC Name3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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)sc3c3c2c2sc4c(sc5c6[se]c7cc(C)sc7c6n(C)c45)c2n3-c2ccc(C)cc2)cc1
InChIInChI=1S/C35H25N3S4Se/c1-16-6-10-20(11-7-16)37-22-14-18(3)39-29(22)24-25(37)31-27(38(24)21-12-8-17(2)9-13-21)33-32(41-31)26-34(42-33)35-28(36(26)5)30-23(43-35)15-19(4)40-30/h6-15H,1-5H3
InChIKeyRONORDHNAOIGBS-UHFFFAOYSA-N
XLogP11.22
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 58340116) is 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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)sc3c3c2c2sc4c(sc5c6[se]c7cc(C)sc7c6n(C)c45)c2n3-c2ccc(C)cc2)cc1.
What is the InChIKey of 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 RONORDHNAOIGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3S4Se/c1-16-6-10-20(11-7-16)37-22-14-18(3)39-29(22)24-25(37)31-27(38(24)21-12-8-17(2)9-13-21)33-32(41-31)26-34(42-33)35-28(36(26)5)30-23(43-35)15-19(4)40-30/h6-15H,1-5H3.
What are the key properties of 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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?
3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 694.83 g/mol, XLogP of 11.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,20-trimethyl-16,23-bis(4-methylphenyl)-6,13,19,26-tetrathia-10-selena-3,16,23-triazaoctacyclo[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 58340116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).