16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

C53H30N2S — CID 156514910

About 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene

16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (PubChem CID 156514910) has the molecular formula C53H30N2S and a molecular weight of 726.90 g/mol. Its IUPAC name is 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene.

Molecular Properties

• Compound Name: 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
• PubChem CID: 156514910
• Molecular Formula: C53H30N2S
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.21
• IUPAC Name: 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene
• SMILES: c1ccc2c(c1)ccc1c2ccc2c1nc1c3sc4c5ccccc5ccc4c3cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n21
• InChI: InChI=1S/C53H30N2S/c1-3-11-36-32(9-1)21-25-44-42(36)27-28-48-50(44)54-53-52-47(45-26-22-33-10-2-4-12-37(33)51(45)56-52)30-49(55(48)53)34-19-17-31(18-20-34)35-23-24-43-40-15-6-5-13-38(40)39-14-7-8-16-41(39)46(43)29-35/h1-30H
• InChIKey: ZAWLDLOZYOAXGK-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.90
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

The IUPAC name of 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene (CID 156514910) is 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene.

What is the SMILES notation for 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

The canonical SMILES for 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is c1ccc2c(c1)ccc1c2ccc2c1nc1c3sc4c5ccccc5ccc4c3cc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)n21.

What is the InChIKey of 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

The InChIKey is ZAWLDLOZYOAXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2S/c1-3-11-36-32(9-1)21-25-44-42(36)27-28-48-50(44)54-53-52-47(45-26-22-33-10-2-4-12-37(33)51(45)56-52)30-49(55(48)53)34-19-17-31(18-20-34)35-23-24-43-40-15-6-5-13-38(40)39-14-7-8-16-41(39)46(43)29-35/h1-30H.

What are the key properties of 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene?

16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene has a molecular weight of 726.90 g/mol, XLogP of 15.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-triphenylen-2-ylphenyl)-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.021,30.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21(30),22,24,26,28-pentadecaene is sourced from PubChem (CID 156514910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).