13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]

C55H39N3S — CID 152846780

About 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]

13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole] (PubChem CID 152846780) has the molecular formula C55H39N3S and a molecular weight of 774.01 g/mol. Its IUPAC name is 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole].

Molecular Properties

• Compound Name: 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]
• PubChem CID: 152846780
• Molecular Formula: C55H39N3S
• Molecular Weight: 774.01 g/mol
• Exact Mass: 773.29
• IUPAC Name: 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]
• SMILES: CC1C=C(N2c3ccccc3C3(c4ccccc4Sc4c3ccc3c5ccccc5n(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c43)c3ccccc32)C=CC1
• InChI: InChI=1S/C55H39N3S/c1-36-17-16-22-39(33-36)57-50-28-13-9-24-43(50)55(44-25-10-14-29-51(44)57)45-26-11-15-30-52(45)59-54-46(55)32-31-42-41-23-8-12-27-49(41)58(53(42)54)40-34-47(37-18-4-2-5-19-37)56-48(35-40)38-20-6-3-7-21-38/h2-16,18-36H,17H2,1H3
• InChIKey: TUHJDYKYPKCSPM-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.01
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]?

The IUPAC name of 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole] (CID 152846780) is 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole].

What is the SMILES notation for 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]?

The canonical SMILES for 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole] is CC1C=C(N2c3ccccc3C3(c4ccccc4Sc4c3ccc3c5ccccc5n(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c43)c3ccccc32)C=CC1.

What is the InChIKey of 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]?

The InChIKey is TUHJDYKYPKCSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3S/c1-36-17-16-22-39(33-36)57-50-28-13-9-24-43(50)55(44-25-10-14-29-51(44)57)45-26-11-15-30-52(45)59-54-46(55)32-31-42-41-23-8-12-27-49(41)58(53(42)54)40-34-47(37-18-4-2-5-19-37)56-48(35-40)38-20-6-3-7-21-38/h2-16,18-36H,17H2,1H3.

What are the key properties of 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole]?

13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole] has a molecular weight of 774.01 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13'-(2,6-diphenyl-4-pyridinyl)-10-(3-methylcyclohexa-1,5-dien-1-yl)spiro[acridine-9,7'-thiochromeno[2,3-a]carbazole] is sourced from PubChem (CID 152846780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).