16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene

C65H41N3S — CID 156515062

About 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene

16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene (PubChem CID 156515062) has the molecular formula C65H41N3S and a molecular weight of 896.13 g/mol. Its IUPAC name is 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene
• PubChem CID: 156515062
• Molecular Formula: C65H41N3S
• Molecular Weight: 896.13 g/mol
• Exact Mass: 895.30
• IUPAC Name: 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene
• SMILES: CC1CC(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)=c2ccccc2=C1c1ccc(-c2cc3c4ccc5ccccc5c4sc3c3nc4cc5cc6ccccc6cc5cc4n23)cc1
• InChI: InChI=1S/C65H41N3S/c1-38-30-56(41-20-18-39(19-21-41)46-27-28-53-50-14-6-5-13-47(50)37-66-58(53)33-46)52-16-8-9-17-54(52)62(38)43-24-22-42(23-25-43)60-36-57-55-29-26-40-10-4-7-15-51(40)63(55)69-64(57)65-67-59-34-48-31-44-11-2-3-12-45(44)32-49(48)35-61(59)68(60)65/h2-29,31-38H,30H2,1H3
• InChIKey: MWLUQBLDMIDYGC-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.13
LogP ≤ 5	15.79
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-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

The IUPAC name of 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene (CID 156515062) is 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene.

What is the SMILES notation for 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

The canonical SMILES for 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene is CC1CC(c2ccc(-c3ccc4c(c3)ncc3ccccc34)cc2)=c2ccccc2=C1c1ccc(-c2cc3c4ccc5ccccc5c4sc3c3nc4cc5cc6ccccc6cc5cc4n23)cc1.

What is the InChIKey of 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

The InChIKey is MWLUQBLDMIDYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N3S/c1-38-30-56(41-20-18-39(19-21-41)46-27-28-53-50-14-6-5-13-47(50)37-66-58(53)33-46)52-16-8-9-17-54(52)62(38)43-24-22-42(23-25-43)60-36-57-55-29-26-40-10-4-7-15-51(40)63(55)69-64(57)65-67-59-34-48-31-44-11-2-3-12-45(44)32-49(48)35-61(59)68(60)65/h2-29,31-38H,30H2,1H3.

What are the key properties of 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene?

16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene has a molecular weight of 896.13 g/mol, XLogP of 15.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-[2-methyl-4-(4-phenanthridin-3-ylphenyl)-2,3-dihydronaphthalen-1-yl]phenyl]-3-thia-17,32-diazaoctacyclo[15.15.0.02,14.04,13.05,10.018,31.020,29.022,27]dotriaconta-1(32),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28,30-pentadecaene is sourced from PubChem (CID 156515062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).