9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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

C40H24N2S — CID 122465493

About 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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 122465493) has the molecular formula C40H24N2S and a molecular weight of 564.71 g/mol. Its IUPAC name is 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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: 122465493
• Molecular Formula: C40H24N2S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.17
• IUPAC Name: 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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(-n2c3c4ccccc4ccc3c3ccc4c(c5ccccc5n4-c4cccc5sc6ccccc6c45)c32)cc1
• InChI: InChI=1S/C40H24N2S/c1-2-12-26(13-3-1)41-39-27-14-5-4-11-25(27)21-22-28(39)29-23-24-34-38(40(29)41)30-15-6-8-17-32(30)42(34)33-18-10-20-36-37(33)31-16-7-9-19-35(31)43-36/h1-24H
• InChIKey: TYMLTYGTCQFOSR-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 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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 122465493) is 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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(-n2c3c4ccccc4ccc3c3ccc4c(c5ccccc5n4-c4cccc5sc6ccccc6c45)c32)cc1.

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

What are the key properties of 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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 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 9-dibenzothiophen-1-yl-24-phenyl-9,24-diazahexacyclo[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 122465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).