3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline

C106H66N8S2 — CID 160604840

About 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline

3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 160604840) has the molecular formula C106H66N8S2 and a molecular weight of 1515.88 g/mol. Its IUPAC name is 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 160604840
• Molecular Formula: C106H66N8S2
• Molecular Weight: 1515.88 g/mol
• Exact Mass: 1514.49
• IUPAC Name: 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline
• SMILES: C1=C(c2cccc(-c3cccc(-c4ccc5c(c4)nc(-c4cc6ccccc6c6ccccc46)c4sc6ccccc6c45)c3)c2)C=C(c2ccccn2)NC1c1ccccn1.c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6cc7ccccc7c7ccccc67)c6sc7ccccc7c6c5c4)cc3)cc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C56H36N4S.C50H30N4S/c1-2-18-42-40(13-1)31-47(44-20-4-3-19-43(42)44)55-56-54(46-21-5-6-24-53(46)61-56)45-26-25-39(32-50(45)60-55)37-16-11-14-35(29-37)36-15-12-17-38(30-36)41-33-51(48-22-7-9-27-57-48)59-52(34-41)49-23-8-10-28-58-49;1-2-12-36-34(11-1)28-40(38-14-4-3-13-37(36)38)49-50-48(39-15-5-6-18-47(39)55-50)41-27-33(23-24-42(41)54-49)31-19-21-32(22-20-31)35-29-45(43-16-7-9-25-51-43)53-46(30-35)44-17-8-10-26-52-44/h1-34,51,59H;1-30H
• InChIKey: RESYGVRRPAHIEC-UHFFFAOYSA-N
• XLogP: 27.90
• TPSA: 102.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1515.88
LogP ≤ 5	27.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline (CID 160604840) is 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline is C1=C(c2cccc(-c3cccc(-c4ccc5c(c4)nc(-c4cc6ccccc6c6ccccc46)c4sc6ccccc6c45)c3)c2)C=C(c2ccccn2)NC1c1ccccn1.c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6cc7ccccc7c7ccccc67)c6sc7ccccc7c6c5c4)cc3)cc(-c3ccccn3)n2)nc1.

What is the InChIKey of 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is RESYGVRRPAHIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4S.C50H30N4S/c1-2-18-42-40(13-1)31-47(44-20-4-3-19-43(42)44)55-56-54(46-21-5-6-24-53(46)61-56)45-26-25-39(32-50(45)60-55)37-16-11-14-35(29-37)36-15-12-17-38(30-36)41-33-51(48-22-7-9-27-57-48)59-52(34-41)49-23-8-10-28-58-49;1-2-12-36-34(11-1)28-40(38-14-4-3-13-37(36)38)49-50-48(39-15-5-6-18-47(39)55-50)41-27-33(23-24-42(41)54-49)31-19-21-32(22-20-31)35-29-45(43-16-7-9-25-51-43)53-46(30-35)44-17-8-10-26-52-44/h1-34,51,59H;1-30H.

What are the key properties of 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline?

3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 1515.88 g/mol, XLogP of 27.90, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2,6-dipyridin-2-yl-1,2-dihydropyridin-4-yl)phenyl]phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline;2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-6-phenanthren-9-yl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 160604840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).