5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene

C54H28N2S2 — CID 154591247

IUPAC5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
SMILESc1ccc2c(c1)sc1c(-c3ccc4c(c3)c3c5c6ccccc6n6c7ccc(-c8cccc9c8sc8ccccc89)cc7c(c7c8ccccc8n4c73)c56)cccc12
InChIInChI=1S/C54H28N2S2/c1-5-19-41-37(13-1)47-49-39-27-29(31-15-9-17-35-33-11-3-7-21-45(33)57-53(31)35)24-26-44(39)56-42-20-6-2-14-38(42)48(52(49)56)50-40-28-30(23-25-43(40)55(41)51(47)50)32-16-10-18-36-34-12-4-8-22-46(34)58-54(32)36/h1-28H
InChIKeyLRJDTBSTSUMXHN-UHFFFAOYSA-N
MW768.97 g/mol
LogP16.06
Rot. Bonds2

About 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene

5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene (PubChem CID 154591247) has the molecular formula C54H28N2S2 and a molecular weight of 768.97 g/mol. Its IUPAC name is 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene.

Molecular Properties

Compound Name5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
PubChem CID154591247
Molecular FormulaC54H28N2S2
Molecular Weight768.97 g/mol
Exact Mass768.17
IUPAC Name5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
SMILESc1ccc2c(c1)sc1c(-c3ccc4c(c3)c3c5c6ccccc6n6c7ccc(-c8cccc9c8sc8ccccc89)cc7c(c7c8ccccc8n4c73)c56)cccc12
InChIInChI=1S/C54H28N2S2/c1-5-19-41-37(13-1)47-49-39-27-29(31-15-9-17-35-33-11-3-7-21-45(33)57-53(31)35)24-26-44(39)56-42-20-6-2-14-38(42)48(52(49)56)50-40-28-30(23-25-43(40)55(41)51(47)50)32-16-10-18-36-34-12-4-8-22-46(34)58-54(32)36/h1-28H
InChIKeyLRJDTBSTSUMXHN-UHFFFAOYSA-N
XLogP16.06
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 516.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene?
The IUPAC name of 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene (CID 154591247) is 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene.
What is the SMILES notation for 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene?
The canonical SMILES for 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene is c1ccc2c(c1)sc1c(-c3ccc4c(c3)c3c5c6ccccc6n6c7ccc(-c8cccc9c8sc8ccccc89)cc7c(c7c8ccccc8n4c73)c56)cccc12.
What is the InChIKey of 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene?
The InChIKey is LRJDTBSTSUMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N2S2/c1-5-19-41-37(13-1)47-49-39-27-29(31-15-9-17-35-33-11-3-7-21-45(33)57-53(31)35)24-26-44(39)56-42-20-6-2-14-38(42)48(52(49)56)50-40-28-30(23-25-43(40)55(41)51(47)50)32-16-10-18-36-34-12-4-8-22-46(34)58-54(32)36/h1-28H.
What are the key properties of 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene?
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene has a molecular weight of 768.97 g/mol, XLogP of 16.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene is sourced from PubChem (CID 154591247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).