8,20-bis(6-methylnaphthalen-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

C54H36N2S4 — CID 58339824

IUPAC8,20-bis(6-methylnaphthalen-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(-c7ccc8cc(C)ccc8c7)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5ccc6cc(C)ccc6c5)sc4c32)cc1
InChIInChI=1S/C54H36N2S4/c1-29-7-17-39(18-8-29)55-43-25-42-44(26-41(43)51-49(55)53-47(59-51)27-45(57-53)37-15-13-33-21-31(3)5-11-35(33)23-37)56(40-19-9-30(2)10-20-40)50-52(42)60-48-28-46(58-54(48)50)38-16-14-34-22-32(4)6-12-36(34)24-38/h5-28H,1-4H3
InChIKeyRZANEJPGKMIBOB-UHFFFAOYSA-N
MW841.16 g/mol
LogP17.31
Rot. Bonds4

About 8,20-bis(6-methylnaphthalen-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-methylnaphthalen-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 58339824) has the molecular formula C54H36N2S4 and a molecular weight of 841.16 g/mol. Its IUPAC name is 8,20-bis(6-methylnaphthalen-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-methylnaphthalen-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 CID58339824
Molecular FormulaC54H36N2S4
Molecular Weight841.16 g/mol
Exact Mass840.18
IUPAC Name8,20-bis(6-methylnaphthalen-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(-c7ccc8cc(C)ccc8c7)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5ccc6cc(C)ccc6c5)sc4c32)cc1
InChIInChI=1S/C54H36N2S4/c1-29-7-17-39(18-8-29)55-43-25-42-44(26-41(43)51-49(55)53-47(59-51)27-45(57-53)37-15-13-33-21-31(3)5-11-35(33)23-37)56(40-19-9-30(2)10-20-40)50-52(42)60-48-28-46(58-54(48)50)38-16-14-34-22-32(4)6-12-36(34)24-38/h5-28H,1-4H3
InChIKeyRZANEJPGKMIBOB-UHFFFAOYSA-N
XLogP17.31
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.16
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8,20-bis(6-methylnaphthalen-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-methylnaphthalen-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-methylnaphthalen-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 58339824) is 8,20-bis(6-methylnaphthalen-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-methylnaphthalen-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-methylnaphthalen-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(-c7ccc8cc(C)ccc8c7)sc6c5n(-c5ccc(C)cc5)c4cc3c3sc4cc(-c5ccc6cc(C)ccc6c5)sc4c32)cc1.
What is the InChIKey of 8,20-bis(6-methylnaphthalen-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 RZANEJPGKMIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S4/c1-29-7-17-39(18-8-29)55-43-25-42-44(26-41(43)51-49(55)53-47(59-51)27-45(57-53)37-15-13-33-21-31(3)5-11-35(33)23-37)56(40-19-9-30(2)10-20-40)50-52(42)60-48-28-46(58-54(48)50)38-16-14-34-22-32(4)6-12-36(34)24-38/h5-28H,1-4H3.
What are the key properties of 8,20-bis(6-methylnaphthalen-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-methylnaphthalen-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 841.16 g/mol, XLogP of 17.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,20-bis(6-methylnaphthalen-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 58339824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).