6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]

C59H36N4S — CID 146613452

About 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]

6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] (PubChem CID 146613452) has the molecular formula C59H36N4S and a molecular weight of 833.03 g/mol. Its IUPAC name is 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine].

Molecular Properties

• Compound Name: 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
• PubChem CID: 146613452
• Molecular Formula: C59H36N4S
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.27
• IUPAC Name: 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5S7)c5ccccc5-c5ccccc54)n3)cc2)cc1
• InChI: InChI=1S/C59H36N4S/c1-4-16-37(17-5-1)38-28-30-41(31-29-38)57-61-56(40-20-8-3-9-21-40)62-58(63-57)42-32-33-52-46(34-42)45-35-51-54(36-47(45)55(60-52)39-18-6-2-7-19-39)64-53-27-15-14-26-50(53)59(51)48-24-12-10-22-43(48)44-23-11-13-25-49(44)59/h1-36H
• InChIKey: MKGYVDCRWRYZBG-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The IUPAC name of 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] (CID 146613452) is 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine].

What is the SMILES notation for 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The canonical SMILES for 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5S7)c5ccccc5-c5ccccc54)n3)cc2)cc1.

What is the InChIKey of 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

The InChIKey is MKGYVDCRWRYZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N4S/c1-4-16-37(17-5-1)38-28-30-41(31-29-38)57-61-56(40-20-8-3-9-21-40)62-58(63-57)42-32-33-52-46(34-42)45-35-51-54(36-47(45)55(60-52)39-18-6-2-7-19-39)64-53-27-15-14-26-50(53)59(51)48-24-12-10-22-43(48)44-23-11-13-25-49(44)59/h1-36H.

What are the key properties of 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine]?

6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] has a molecular weight of 833.03 g/mol, XLogP of 14.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-phenyl-2'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,13'-thiochromeno[2,3-j]phenanthridine] is sourced from PubChem (CID 146613452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).