16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C46H28N2S — CID 147064264

About 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 147064264) has the molecular formula C46H28N2S and a molecular weight of 640.81 g/mol. Its IUPAC name is 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 147064264
• Molecular Formula: C46H28N2S
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.20
• IUPAC Name: 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1
• InChI: InChI=1S/C46H28N2S/c1-2-12-31(13-3-1)48-40-26-23-29-11-4-5-14-33(29)45(40)38-27-37-35-15-6-8-18-39(35)47(41(37)28-42(38)48)32-24-21-30(22-25-32)34-17-10-20-44-46(34)36-16-7-9-19-43(36)49-44/h1-28H
• InChIKey: BDTMHUMWQSSXSB-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 147064264) is 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2ccccc2n4-c2ccc(-c3cccc4sc5ccccc5c34)cc2)cc1.

What is the InChIKey of 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is BDTMHUMWQSSXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2S/c1-2-12-31(13-3-1)48-40-26-23-29-11-4-5-14-33(29)45(40)38-27-37-35-15-6-8-18-39(35)47(41(37)28-42(38)48)32-24-21-30(22-25-32)34-17-10-20-44-46(34)36-16-7-9-19-43(36)49-44/h1-28H.

What are the key properties of 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 640.81 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-dibenzothiophen-1-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 147064264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).