23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene

C48H30N2S — CID 118363370

About 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene

23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene (PubChem CID 118363370) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene.

Molecular Properties

• Compound Name: 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene
• PubChem CID: 118363370
• Molecular Formula: C48H30N2S
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.21
• IUPAC Name: 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene
• SMILES: c1ccc(N2c3ccccc3-c3ccccc3-c3ccc4c(c32)c2ccccc2n4-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)cc1
• InChI: InChI=1S/C48H30N2S/c1-2-14-33(15-3-1)50-42-22-9-6-19-37(42)35-17-4-5-18-36(35)39-26-27-44-47(48(39)50)40-21-7-10-23-43(40)49(44)34-16-12-13-31(29-34)32-25-28-46-41(30-32)38-20-8-11-24-45(38)51-46/h1-30H
• InChIKey: YFPFLSMKOFQIFY-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

The IUPAC name of 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene (CID 118363370) is 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene.

What is the SMILES notation for 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

The canonical SMILES for 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene is c1ccc(N2c3ccccc3-c3ccccc3-c3ccc4c(c32)c2ccccc2n4-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)cc1.

What is the InChIKey of 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

The InChIKey is YFPFLSMKOFQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-14-33(15-3-1)50-42-22-9-6-19-37(42)35-17-4-5-18-36(35)39-26-27-44-47(48(39)50)40-21-7-10-23-43(40)49(44)34-16-12-13-31(29-34)32-25-28-46-41(30-32)38-20-8-11-24-45(38)51-46/h1-30H.

What are the key properties of 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene has a molecular weight of 666.85 g/mol, XLogP of 13.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(3-dibenzothiophen-2-ylphenyl)-14-phenyl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene is sourced from PubChem (CID 118363370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).