16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

C64H37N3S — CID 156515302

About 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene

16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (PubChem CID 156515302) 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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
• PubChem CID: 156515302
• 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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene
• SMILES: c1ccc2cc3c(ccc4c3nc3c5sc6ccc7ccccc7c6c5cc(-c5ccc(-c6ccc(-c7ccc(-c8ccc9c(c8)ncc8ccccc89)cc7)c7ccccc67)cc5)n43)cc2c1
• InChI: InChI=1S/C64H37N3S/c1-2-11-44-34-55-46(33-43(44)10-1)26-31-58-62(55)66-64-63-56(61-51-14-6-3-9-39(51)27-32-60(61)68-63)36-59(67(58)64)42-23-21-41(22-24-42)50-30-29-49(52-15-7-8-16-53(50)52)40-19-17-38(18-20-40)45-25-28-54-48-13-5-4-12-47(48)37-65-57(54)35-45/h1-37H
• InChIKey: XIHOUUARYRRBAG-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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene (CID 156515302) is 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is c1ccc2cc3c(ccc4c3nc3c5sc6ccc7ccccc7c6c5cc(-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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

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

What are the key properties of 16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene?

16-[4-[4-(4-phenanthridin-3-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(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[15.15.0.02,14.04,13.07,12.018,31.021,30.023,28]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18(31),19,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 156515302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).