16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene

C40H24N6OS — CID 155082027

About 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene

16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene (PubChem CID 155082027) has the molecular formula C40H24N6OS and a molecular weight of 636.74 g/mol. Its IUPAC name is 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene.

Molecular Properties

• Compound Name: 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene
• PubChem CID: 155082027
• Molecular Formula: C40H24N6OS
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.17
• IUPAC Name: 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene
• SMILES: Cn1c2ccccc2n2c3c(ccc4c5cc(Cn6c7c8sc9ccccc9c8ccc7n7c8ccccc8nc67)ccc5oc43)nc12
• InChI: InChI=1S/C40H24N6OS/c1-43-30-11-5-6-12-31(30)46-35-28(42-39(43)46)17-15-24-26-20-22(14-19-33(26)47-37(24)35)21-44-36-32(45-29-10-4-3-9-27(29)41-40(44)45)18-16-25-23-8-2-7-13-34(23)48-38(25)36/h2-20H,21H2,1H3
• InChIKey: NJUBDOJVIKKQHI-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 57.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene?

The IUPAC name of 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene (CID 155082027) is 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene.

What is the SMILES notation for 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene?

The canonical SMILES for 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene is Cn1c2ccccc2n2c3c(ccc4c5cc(Cn6c7c8sc9ccccc9c8ccc7n7c8ccccc8nc67)ccc5oc43)nc12.

What is the InChIKey of 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene?

The InChIKey is NJUBDOJVIKKQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6OS/c1-43-30-11-5-6-12-31(30)46-35-28(42-39(43)46)17-15-24-26-20-22(14-19-33(26)47-37(24)35)21-44-36-32(45-29-10-4-3-9-27(29)41-40(44)45)18-16-25-23-8-2-7-13-34(23)48-38(25)36/h2-20H,21H2,1H3.

What are the key properties of 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene?

16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene has a molecular weight of 636.74 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-7-(3-thia-14,21,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaen-23-ylmethyl)-3-oxa-14,16,23-triazahexacyclo[11.10.0.02,10.04,9.015,23.017,22]tricosa-1(13),2(10),4(9),5,7,11,14,17,19,21-decaene is sourced from PubChem (CID 155082027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).