6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

C60H37N3S — CID 162694359

About 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]

6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (PubChem CID 162694359) has the molecular formula C60H37N3S and a molecular weight of 832.04 g/mol. Its IUPAC name is 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

Molecular Properties

• Compound Name: 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• PubChem CID: 162694359
• Molecular Formula: C60H37N3S
• Molecular Weight: 832.04 g/mol
• Exact Mass: 831.27
• IUPAC Name: 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6S7)c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C60H37N3S/c1-3-17-38(18-4-1)53-37-54(63-59(62-53)39-19-5-2-6-20-39)42-23-15-21-40(35-42)41-22-16-24-43(36-41)57-47-33-34-51-58(56(47)46-27-9-13-31-52(46)61-57)64-55-32-14-12-30-50(55)60(51)48-28-10-7-25-44(48)45-26-8-11-29-49(45)60/h1-37H
• InChIKey: XPXAGUNKVSRUGN-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.04
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The IUPAC name of 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] (CID 162694359) is 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine].

What is the SMILES notation for 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The canonical SMILES for 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c7c(ccc56)C5(c6ccccc6S7)c6ccccc6-c6ccccc65)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

The InChIKey is XPXAGUNKVSRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3S/c1-3-17-38(18-4-1)53-37-54(63-59(62-53)39-19-5-2-6-20-39)42-23-15-21-40(35-42)41-22-16-24-43(36-41)57-47-33-34-51-58(56(47)46-27-9-13-31-52(46)61-57)64-55-32-14-12-30-50(55)60(51)48-28-10-7-25-44(48)45-26-8-11-29-49(45)60/h1-37H.

What are the key properties of 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]?

6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] has a molecular weight of 832.04 g/mol, XLogP of 15.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine] is sourced from PubChem (CID 162694359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).