9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

C40H25NS — CID 122466023

About 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene

9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (PubChem CID 122466023) has the molecular formula C40H25NS and a molecular weight of 551.71 g/mol. Its IUPAC name is 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• PubChem CID: 122466023
• Molecular Formula: C40H25NS
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.17
• IUPAC Name: 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5sc6c7ccccc7ccc6c5ccc43)c2)cc1
• InChI: InChI=1S/C40H25NS/c1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-36-18-10-9-17-35(36)38-37(41)22-21-34-33-20-19-28-15-7-8-16-32(28)39(33)42-40(34)38/h1-25H
• InChIKey: WMABDJCFVUWBAY-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene (CID 122466023) is 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4c5sc6c7ccccc7ccc6c5ccc43)c2)cc1.

What is the InChIKey of 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

The InChIKey is WMABDJCFVUWBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS/c1-3-11-26(12-4-1)29-23-30(27-13-5-2-6-14-27)25-31(24-29)41-36-18-10-9-17-35(36)38-37(41)22-21-34-33-20-19-28-15-7-8-16-32(28)39(33)42-40(34)38/h1-25H.

What are the key properties of 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene?

9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene has a molecular weight of 551.71 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-diphenylphenyl)-24-thia-9-azahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 122466023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).