9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

C46H29NS — CID 122466058

About 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene

9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (PubChem CID 122466058) has the molecular formula C46H29NS and a molecular weight of 627.81 g/mol. Its IUPAC name is 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
• PubChem CID: 122466058
• Molecular Formula: C46H29NS
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.20
• IUPAC Name: 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5c6c(ccc7c8ccccc8sc76)ccc54)cc3)c2)cc1
• InChI: InChI=1S/C46H29NS/c1-3-11-30(12-4-1)34-22-26-36(31-13-5-2-6-14-31)40(29-34)32-19-24-35(25-20-32)47-41-17-9-7-16-39(41)45-42(47)28-23-33-21-27-38-37-15-8-10-18-43(37)48-46(38)44(33)45/h1-29H
• InChIKey: WGDBOKZSNKZVBH-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?

The IUPAC name of 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene (CID 122466058) is 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?

The canonical SMILES for 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is c1ccc(-c2ccc(-c3ccccc3)c(-c3ccc(-n4c5ccccc5c5c6c(ccc7c8ccccc8sc76)ccc54)cc3)c2)cc1.

What is the InChIKey of 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?

The InChIKey is WGDBOKZSNKZVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS/c1-3-11-30(12-4-1)34-22-26-36(31-13-5-2-6-14-31)40(29-34)32-19-24-35(25-20-32)47-41-17-9-7-16-39(41)45-42(47)28-23-33-21-27-38-37-15-8-10-18-43(37)48-46(38)44(33)45/h1-29H.

What are the key properties of 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene?

9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene has a molecular weight of 627.81 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,5-diphenylphenyl)phenyl]-23-thia-9-azahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 122466058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).