8,20-bis(6-methyl-1-benzothiophen-2-yl)-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

C50H32N2S6 — CID 58339794

IUPAC8,20-bis(6-methyl-1-benzothiophen-2-yl)-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(-c7cc8ccc(C)cc8s7)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5cc6ccc(C)cc6s5)sc4c32)cc1
InChIInChI=1S/C50H32N2S6/c1-25-7-13-31(14-8-25)51-35-21-34-36(22-33(35)47-45(51)49-43(57-47)23-41(55-49)39-19-29-11-5-27(3)17-37(29)53-39)52(32-15-9-26(2)10-16-32)46-48(34)58-44-24-42(56-50(44)46)40-20-30-12-6-28(4)18-38(30)54-40/h5-24H,1-4H3
InChIKeyLXCBZMXZMWADEH-UHFFFAOYSA-N
MW853.22 g/mol
LogP17.43
Rot. Bonds4

About 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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 58339794) has the molecular formula C50H32N2S6 and a molecular weight of 853.22 g/mol. Its IUPAC name is 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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 CID58339794
Molecular FormulaC50H32N2S6
Molecular Weight853.22 g/mol
Exact Mass852.09
IUPAC Name8,20-bis(6-methyl-1-benzothiophen-2-yl)-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(-c7cc8ccc(C)cc8s7)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5cc6ccc(C)cc6s5)sc4c32)cc1
InChIInChI=1S/C50H32N2S6/c1-25-7-13-31(14-8-25)51-35-21-34-36(22-33(35)47-45(51)49-43(57-47)23-41(55-49)39-19-29-11-5-27(3)17-37(29)53-39)52(32-15-9-26(2)10-16-32)46-48(34)58-44-24-42(56-50(44)46)40-20-30-12-6-28(4)18-38(30)54-40/h5-24H,1-4H3
InChIKeyLXCBZMXZMWADEH-UHFFFAOYSA-N
XLogP17.43
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.22
LogP ≤ 517.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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 58339794) is 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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(-c7cc8ccc(C)cc8s7)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5cc6ccc(C)cc6s5)sc4c32)cc1.
What is the InChIKey of 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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 LXCBZMXZMWADEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S6/c1-25-7-13-31(14-8-25)51-35-21-34-36(22-33(35)47-45(51)49-43(57-47)23-41(55-49)39-19-29-11-5-27(3)17-37(29)53-39)52(32-15-9-26(2)10-16-32)46-48(34)58-44-24-42(56-50(44)46)40-20-30-12-6-28(4)18-38(30)54-40/h5-24H,1-4H3.
What are the key properties of 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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-bis(6-methyl-1-benzothiophen-2-yl)-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 853.22 g/mol, XLogP of 17.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-bis(6-methyl-1-benzothiophen-2-yl)-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 58339794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).