8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

C34H24N2S4 — CID 58340142

IUPAC8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCc1ccc(-n2c3cc4c5sc6cc(C)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(C)sc4c32)cc1
InChIInChI=1S/C34H24N2S4/c1-17-5-9-21(10-6-17)35-25-15-24-26(16-23(25)31-29(35)33-27(39-31)13-19(3)37-33)36(22-11-7-18(2)8-12-22)30-32(24)40-28-14-20(4)38-34(28)30/h5-16H,1-4H3
InChIKeyYTJYXRRQHVFTHO-UHFFFAOYSA-N
MW588.85 g/mol
LogP11.67
Rot. Bonds2

About 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene

8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (PubChem CID 58340142) has the molecular formula C34H24N2S4 and a molecular weight of 588.85 g/mol. Its IUPAC name is 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.

Molecular Properties

Compound Name8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
PubChem CID58340142
Molecular FormulaC34H24N2S4
Molecular Weight588.85 g/mol
Exact Mass588.08
IUPAC Name8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
SMILESCc1ccc(-n2c3cc4c5sc6cc(C)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(C)sc4c32)cc1
InChIInChI=1S/C34H24N2S4/c1-17-5-9-21(10-6-17)35-25-15-24-26(16-23(25)31-29(35)33-27(39-31)13-19(3)37-33)36(22-11-7-18(2)8-12-22)30-32(24)40-28-14-20(4)38-34(28)30/h5-16H,1-4H3
InChIKeyYTJYXRRQHVFTHO-UHFFFAOYSA-N
XLogP11.67
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.85
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The IUPAC name of 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene (CID 58340142) is 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene.
What is the SMILES notation for 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The canonical SMILES for 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is Cc1ccc(-n2c3cc4c5sc6cc(C)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(C)sc4c32)cc1.
What is the InChIKey of 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
The InChIKey is YTJYXRRQHVFTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2S4/c1-17-5-9-21(10-6-17)35-25-15-24-26(16-23(25)31-29(35)33-27(39-31)13-19(3)37-33)36(22-11-7-18(2)8-12-22)30-32(24)40-28-14-20(4)38-34(28)30/h5-16H,1-4H3.
What are the key properties of 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene?
8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene has a molecular weight of 588.85 g/mol, XLogP of 11.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-dimethyl-12,24-bis(4-methylphenyl)-5,9,17,21-tetrathia-12,24-diazaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene is sourced from PubChem (CID 58340142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).