3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole

C51H37NS2 — CID 134527451

About 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole

3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole (PubChem CID 134527451) has the molecular formula C51H37NS2 and a molecular weight of 728.00 g/mol. Its IUPAC name is 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole
• PubChem CID: 134527451
• Molecular Formula: C51H37NS2
• Molecular Weight: 728.00 g/mol
• Exact Mass: 727.24
• IUPAC Name: 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole
• SMILES: Cc1cccc2c1c1cc(-c3cccc4c3C3(C5=C(CC=CC=C5)Sc5ccc(C6=CCCC=C6)cc53)c3ccccc3S4)ccc1n2-c1ccccc1
• InChI: InChI=1S/C51H37NS2/c1-33-15-13-23-44-49(33)39-31-36(27-29-43(39)52(44)37-18-7-3-8-19-37)38-20-14-26-48-50(38)51(41-22-11-12-25-46(41)54-48)40-21-9-4-10-24-45(40)53-47-30-28-35(32-42(47)51)34-16-5-2-6-17-34/h3-5,7-23,25-32H,2,6,24H2,1H3
• InChIKey: SIFIOEAQBKCAPY-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole?

The IUPAC name of 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole (CID 134527451) is 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole.

What is the SMILES notation for 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole?

The canonical SMILES for 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole is Cc1cccc2c1c1cc(-c3cccc4c3C3(C5=C(CC=CC=C5)Sc5ccc(C6=CCCC=C6)cc53)c3ccccc3S4)ccc1n2-c1ccccc1.

What is the InChIKey of 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole?

The InChIKey is SIFIOEAQBKCAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NS2/c1-33-15-13-23-44-49(33)39-31-36(27-29-43(39)52(44)37-18-7-3-8-19-37)38-20-14-26-48-50(38)51(41-22-11-12-25-46(41)54-48)40-21-9-4-10-24-45(40)53-47-30-28-35(32-42(47)51)34-16-5-2-6-17-34/h3-5,7-23,25-32H,2,6,24H2,1H3.

What are the key properties of 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole?

3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole has a molecular weight of 728.00 g/mol, XLogP of 14.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-cyclohexa-1,5-dien-1-ylspiro[6H-cyclohepta[b]thiochromene-11,9'-thioxanthene]-1'-yl)-5-methyl-9-phenylcarbazole is sourced from PubChem (CID 134527451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).