15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane

C118H86N12SSi — CID 157119449

About 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane

15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane (PubChem CID 157119449) has the molecular formula C118H86N12SSi and a molecular weight of 1732.22 g/mol. Its IUPAC name is 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane.

Molecular Properties

• Compound Name: 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane
• PubChem CID: 157119449
• Molecular Formula: C118H86N12SSi
• Molecular Weight: 1732.22 g/mol
• Exact Mass: 1730.66
• IUPAC Name: 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane
• SMILES: CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1N3c1ccccc1.CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5s4)cc2)cc1N3c1ccccc1.CCc1nc2cccc3c2n1-c1ccc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc1N3c1ccccc1
• InChI: InChI=1S/C45H35N3Si.C39H27N5.C34H24N4S/c1-2-44-46-40-24-15-25-42-45(40)48(44)41-31-28-34(32-43(41)47(42)35-16-7-3-8-17-35)33-26-29-39(30-27-33)49(36-18-9-4-10-19-36,37-20-11-5-12-21-37)38-22-13-6-14-23-38;1-2-36-41-32-11-6-12-34-39(32)44(36)33-22-20-29(24-35(33)43(34)30-9-4-3-5-10-30)25-13-15-26(16-14-25)31-21-19-28-18-17-27-8-7-23-40-37(27)38(28)42-31;1-2-32-35-27-12-8-13-29-33(27)38(32)28-20-19-24(21-30(28)37(29)25-9-4-3-5-10-25)22-15-17-23(18-16-22)34-36-26-11-6-7-14-31(26)39-34/h3-32H,2H2,1H3;3-24H,2H2,1H3;3-21H,2H2,1H3
• InChIKey: AHUIQWGRYGFUGJ-UHFFFAOYSA-N
• XLogP: 27.53
• TPSA: 101.85 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.22
LogP ≤ 5	27.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

The IUPAC name of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane (CID 157119449) is 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane.

What is the SMILES notation for 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

The canonical SMILES for 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane is CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4ccc5ccc6cccnc6c5n4)cc2)cc1N3c1ccccc1.CCc1nc2cccc3c2n1-c1ccc(-c2ccc(-c4nc5ccccc5s4)cc2)cc1N3c1ccccc1.CCc1nc2cccc3c2n1-c1ccc(-c2ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc1N3c1ccccc1.

What is the InChIKey of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

The InChIKey is AHUIQWGRYGFUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3Si.C39H27N5.C34H24N4S/c1-2-44-46-40-24-15-25-42-45(40)48(44)41-31-28-34(32-43(41)47(42)35-16-7-3-8-17-35)33-26-29-39(30-27-33)49(36-18-9-4-10-19-36,37-20-11-5-12-21-37)38-22-13-6-14-23-38;1-2-36-41-32-11-6-12-34-39(32)44(36)33-22-20-29(24-35(33)43(34)30-9-4-3-5-10-30)25-13-15-26(16-14-25)31-21-19-28-18-17-27-8-7-23-40-37(27)38(28)42-31;1-2-32-35-27-12-8-13-29-33(27)38(32)28-20-19-24(21-30(28)37(29)25-9-4-3-5-10-25)22-15-17-23(18-16-22)34-36-26-11-6-7-14-31(26)39-34/h3-32H,2H2,1H3;3-24H,2H2,1H3;3-21H,2H2,1H3.

What are the key properties of 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane?

15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane has a molecular weight of 1732.22 g/mol, XLogP of 27.53, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-5-[4-(1,10-phenanthrolin-2-yl)phenyl]-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;2-[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-1,3-benzothiazole;[4-(15-ethyl-8-phenyl-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)phenyl]-triphenylsilane is sourced from PubChem (CID 157119449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).