16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene

C64H37N3S — CID 156515057

About 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene

16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene (PubChem CID 156515057) has the molecular formula C64H37N3S and a molecular weight of 880.09 g/mol. Its IUPAC name is 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
• PubChem CID: 156515057
• Molecular Formula: C64H37N3S
• Molecular Weight: 880.09 g/mol
• Exact Mass: 879.27
• IUPAC Name: 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene
• SMILES: c1ccc2cc3c(ccc4c3nc3c5sc6cc7ccccc7cc6c5cc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)ncc8ccccc89)cc7)c7ccccc67)cc5)n43)cc2c1
• InChI: InChI=1S/C64H37N3S/c1-2-10-43-32-55-47(31-42(43)9-1)26-30-59-62(55)66-64-63-57(56-33-44-11-3-4-12-45(44)35-61(56)68-63)36-60(67(59)64)41-23-21-40(22-24-41)51-29-28-50(52-15-7-8-16-53(51)52)39-19-17-38(18-20-39)46-25-27-54-49-14-6-5-13-48(49)37-65-58(54)34-46/h1-37H
• InChIKey: YSMUNRFSDXTTPP-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.09
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

The IUPAC name of 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene (CID 156515057) is 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene.

What is the SMILES notation for 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

The canonical SMILES for 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene is c1ccc2cc3c(ccc4c3nc3c5sc6cc7ccccc7cc6c5cc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)ncc8ccccc89)cc7)c7ccccc67)cc5)n43)cc2c1.

What is the InChIKey of 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

The InChIKey is YSMUNRFSDXTTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N3S/c1-2-10-43-32-55-47(31-42(43)9-1)26-30-59-62(55)66-64-63-57(56-33-44-11-3-4-12-45(44)35-61(56)68-63)36-60(67(59)64)41-23-21-40(22-24-41)51-29-28-50(52-15-7-8-16-53(51)52)39-19-17-38(18-20-39)46-25-27-54-49-14-6-5-13-48(49)37-65-58(54)34-46/h1-37H.

What are the key properties of 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene?

16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene has a molecular weight of 880.09 g/mol, XLogP of 17.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.06,11.018,31.021,30.023,28]dotriaconta-1(32),2(14),4,6,8,10,12,15,18(31),19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 156515057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).