5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde

C43H33NOS2 — CID 58988517

About 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde

5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 58988517) has the molecular formula C43H33NOS2 and a molecular weight of 643.88 g/mol. Its IUPAC name is 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde
• PubChem CID: 58988517
• Molecular Formula: C43H33NOS2
• Molecular Weight: 643.88 g/mol
• Exact Mass: 643.20
• IUPAC Name: 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(-c5ccc(C=O)s5)sc4c3)cc21
• InChI: InChI=1S/C43H33NOS2/c1-42(2)35-11-7-5-9-31(35)33-18-15-27(22-37(33)42)44(28-16-19-34-32-10-6-8-12-36(32)43(3,4)38(34)23-28)29-14-13-26-21-41(47-40(26)24-29)39-20-17-30(25-45)46-39/h5-25H,1-4H3
• InChIKey: DZUREVIJLGUDRG-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 20.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.88
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde (CID 58988517) is 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(-c5ccc(C=O)s5)sc4c3)cc21.

What is the InChIKey of 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde?

The InChIKey is DZUREVIJLGUDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NOS2/c1-42(2)35-11-7-5-9-31(35)33-18-15-27(22-37(33)42)44(28-16-19-34-32-10-6-8-12-36(32)43(3,4)38(34)23-28)29-14-13-26-21-41(47-40(26)24-29)39-20-17-30(25-45)46-39/h5-25H,1-4H3.

What are the key properties of 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde?

5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 643.88 g/mol, XLogP of 12.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[bis(9,9-dimethylfluoren-2-yl)amino]-1-benzothiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 58988517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).