2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]

C120H70N6O2S2 — CID 163956452

About 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]

2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] (PubChem CID 163956452) has the molecular formula C120H70N6O2S2 and a molecular weight of 1692.05 g/mol. Its IUPAC name is 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine].

Molecular Properties

• Compound Name: 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
• PubChem CID: 163956452
• Molecular Formula: C120H70N6O2S2
• Molecular Weight: 1692.05 g/mol
• Exact Mass: 1690.50
• IUPAC Name: 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
• SMILES: c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4S6)c4ccccc4-c4ccccc43)cc(-c3cccc4c3oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4S6)c4ccccc4-c4ccccc43)cc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/2C60H35N3OS/c1-3-16-36(17-4-1)57-46-34-56-50(60(49-27-12-14-29-55(49)65-56)47-25-10-7-20-39(47)40-21-8-11-26-48(40)60)33-44(46)45-32-38(30-31-51(45)61-57)52-35-53(63-59(62-52)37-18-5-2-6-19-37)43-24-15-23-42-41-22-9-13-28-54(41)64-58(42)43;1-3-16-36(17-4-1)58-45-34-56-49(60(48-26-12-14-29-55(48)65-56)46-24-10-7-20-39(46)40-21-8-11-25-47(40)60)33-43(45)44-32-38(30-31-50(44)61-58)51-35-52(63-59(62-51)37-18-5-2-6-19-37)41-23-15-28-54-57(41)42-22-9-13-27-53(42)64-54/h2*1-35H
• InChIKey: SDTZBTOJZSOVKK-UHFFFAOYSA-N
• XLogP: 31.15
• TPSA: 103.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1692.05
LogP ≤ 5	31.15
H-Bond Donors ≤ 5	0
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 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The IUPAC name of 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] (CID 163956452) is 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine].

What is the SMILES notation for 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The canonical SMILES for 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] is c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4S6)c4ccccc4-c4ccccc43)cc(-c3cccc4c3oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4S6)c4ccccc4-c4ccccc43)cc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The InChIKey is SDTZBTOJZSOVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H35N3OS/c1-3-16-36(17-4-1)57-46-34-56-50(60(49-27-12-14-29-55(49)65-56)47-25-10-7-20-39(47)40-21-8-11-26-48(40)60)33-44(46)45-32-38(30-31-51(45)61-57)52-35-53(63-59(62-52)37-18-5-2-6-19-37)43-24-15-23-42-41-22-9-13-28-54(41)64-58(42)43;1-3-16-36(17-4-1)58-45-34-56-49(60(48-26-12-14-29-55(48)65-56)46-24-10-7-20-39(46)40-21-8-11-25-47(40)60)33-43(45)44-32-38(30-31-50(44)61-58)51-35-52(63-59(62-51)37-18-5-2-6-19-37)41-23-15-28-54-57(41)42-22-9-13-27-53(42)64-54/h2*1-35H.

What are the key properties of 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] has a molecular weight of 1692.05 g/mol, XLogP of 31.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine];2'-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-6'-phenylspiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] is sourced from PubChem (CID 163956452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).