23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene

C46H29N5S — CID 90267628

About 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene

23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene (PubChem CID 90267628) has the molecular formula C46H29N5S and a molecular weight of 683.84 g/mol. Its IUPAC name is 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene.

Molecular Properties

• Compound Name: 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene
• PubChem CID: 90267628
• Molecular Formula: C46H29N5S
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.21
• IUPAC Name: 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene
• SMILES: c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5c(cc4c4ccc6c(ccn6-c6ccccc6)c43)sc3ccccc35)cc2)cc1
• InChI: InChI=1S/C46H29N5S/c1-4-12-30(13-5-1)45-47-48-46(31-14-6-2-7-15-31)51(45)34-22-20-33(21-23-34)50-41-28-39-35-18-10-11-19-42(35)52-43(39)29-38(41)36-24-25-40-37(44(36)50)26-27-49(40)32-16-8-3-9-17-32/h1-29H
• InChIKey: MDIIOUHNEHVKGU-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 40.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene?

The IUPAC name of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene (CID 90267628) is 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene.

What is the SMILES notation for 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene?

The canonical SMILES for 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5c(cc4c4ccc6c(ccn6-c6ccccc6)c43)sc3ccccc35)cc2)cc1.

What is the InChIKey of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene?

The InChIKey is MDIIOUHNEHVKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5S/c1-4-12-30(13-5-1)45-47-48-46(31-14-6-2-7-15-31)51(45)34-22-20-33(21-23-34)50-41-28-39-35-18-10-11-19-42(35)52-43(39)29-38(41)36-24-25-40-37(44(36)50)26-27-49(40)32-16-8-3-9-17-32/h1-29H.

What are the key properties of 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene?

23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene has a molecular weight of 683.84 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-18-phenyl-10-thia-18,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.017,21]tricosa-1(13),2,4,6,8,11,14(22),15,17(21),19-decaene is sourced from PubChem (CID 90267628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).