5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

C42H38Cl2N2O2S — CID 138500656

About 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione

5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (PubChem CID 138500656) has the molecular formula C42H38Cl2N2O2S and a molecular weight of 705.75 g/mol. Its IUPAC name is 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
• PubChem CID: 138500656
• Molecular Formula: C42H38Cl2N2O2S
• Molecular Weight: 705.75 g/mol
• Exact Mass: 704.20
• IUPAC Name: 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
• SMILES: CC(C)(C)c1cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)sc2-3)cc(C(C)(C)C)n1
• InChI: InChI=1S/C42H38Cl2N2O2S/c1-40(2,3)35-17-25(18-36(45-35)41(4,5)6)46(23-12-10-9-11-13-23)24-14-15-27-31(16-24)42(7,8)32-20-26(49-39(27)32)19-30-37(47)28-21-33(43)34(44)22-29(28)38(30)48/h9-22H,1-8H3
• InChIKey: AOYGSYJMWOIOJZ-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.75
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

The IUPAC name of 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione (CID 138500656) is 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is CC(C)(C)c1cc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(C=C4C(=O)c5cc(Cl)c(Cl)cc5C4=O)sc2-3)cc(C(C)(C)C)n1.

What is the InChIKey of 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

The InChIKey is AOYGSYJMWOIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38Cl2N2O2S/c1-40(2,3)35-17-25(18-36(45-35)41(4,5)6)46(23-12-10-9-11-13-23)24-14-15-27-31(16-24)42(7,8)32-20-26(49-39(27)32)19-30-37(47)28-21-33(43)34(44)22-29(28)38(30)48/h9-22H,1-8H3.

What are the key properties of 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione?

5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione has a molecular weight of 705.75 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 138500656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).