23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

C40H24N2S — CID 122465477

About 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene

23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (PubChem CID 122465477) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

Molecular Properties

• Compound Name: 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
• PubChem CID: 122465477
• Molecular Formula: C40H24N2S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.17
• IUPAC Name: 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
• SMILES: c1ccc(-n2c3ccc4ccccc4c3c3c2ccc2c4ccccc4n(-c4cccc5sc6ccccc6c45)c23)cc1
• InChI: InChI=1S/C40H24N2S/c1-2-12-26(13-3-1)41-33-23-21-25-11-4-5-14-27(25)38(33)39-34(41)24-22-29-28-15-6-8-17-31(28)42(40(29)39)32-18-10-20-36-37(32)30-16-7-9-19-35(30)43-36/h1-24H
• InChIKey: AIJHVNJJAIARJT-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The IUPAC name of 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene (CID 122465477) is 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene.

What is the SMILES notation for 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The canonical SMILES for 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is c1ccc(-n2c3ccc4ccccc4c3c3c2ccc2c4ccccc4n(-c4cccc5sc6ccccc6c45)c23)cc1.

What is the InChIKey of 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

The InChIKey is AIJHVNJJAIARJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2S/c1-2-12-26(13-3-1)41-33-23-21-25-11-4-5-14-27(25)38(33)39-34(41)24-22-29-28-15-6-8-17-31(28)42(40(29)39)32-18-10-20-36-37(32)30-16-7-9-19-35(30)43-36/h1-24H.

What are the key properties of 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene?

23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene has a molecular weight of 564.71 g/mol, XLogP of 11.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 122465477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).