2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline

C72H40N6S2 — CID 147525340

About 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline

2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline (PubChem CID 147525340) has the molecular formula C72H40N6S2 and a molecular weight of 1053.29 g/mol. Its IUPAC name is 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 147525340
• Molecular Formula: C72H40N6S2
• Molecular Weight: 1053.29 g/mol
• Exact Mass: 1052.28
• IUPAC Name: 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7c(-c8cc9ccc(-c%10cccc%11sc%12ccc(-c%13ccc%14ccc%15cccnc%15c%14n%13)cc%12c%10%11)cc9cn8)ccc(-c8ccc9ccncc9c8)c7c6c5)nc4c3n2)cc1
• InChI: InChI=1S/C72H40N6S2/c1-2-6-42(7-3-1)59-26-19-45-14-15-46-21-28-61(78-71(46)70(45)76-59)51-23-30-64-58(37-51)67-55(49-17-11-41-31-33-73-39-52(41)34-49)24-25-56(72(67)80-64)62-38-47-16-18-48(35-53(47)40-75-62)54-9-4-10-65-66(54)57-36-50(22-29-63(57)79-65)60-27-20-44-13-12-43-8-5-32-74-68(43)69(44)77-60/h1-40H
• InChIKey: FLZFRUAOYBKLIO-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.29
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline (CID 147525340) is 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc6sc7c(-c8cc9ccc(-c%10cccc%11sc%12ccc(-c%13ccc%14ccc%15cccnc%15c%14n%13)cc%12c%10%11)cc9cn8)ccc(-c8ccc9ccncc9c8)c7c6c5)nc4c3n2)cc1.

What is the InChIKey of 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline?

The InChIKey is FLZFRUAOYBKLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40N6S2/c1-2-6-42(7-3-1)59-26-19-45-14-15-46-21-28-61(78-71(46)70(45)76-59)51-23-30-64-58(37-51)67-55(49-17-11-41-31-33-73-39-52(41)34-49)24-25-56(72(67)80-64)62-38-47-16-18-48(35-53(47)40-75-62)54-9-4-10-65-66(54)57-36-50(22-29-63(57)79-65)60-27-20-44-13-12-43-8-5-32-74-68(43)69(44)77-60/h1-40H.

What are the key properties of 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline?

2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline has a molecular weight of 1053.29 g/mol, XLogP of 19.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 147525340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).