3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C48H36N2O2S2 — CID 77386317

About 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 77386317) has the molecular formula C48H36N2O2S2 and a molecular weight of 736.96 g/mol. Its IUPAC name is 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 77386317
• Molecular Formula: C48H36N2O2S2
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.22
• IUPAC Name: 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C(C#N)C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C48H36N2O2S2/c1-47(2)39-11-7-5-9-35(39)37-20-17-32(26-41(37)47)50(33-18-21-38-36-10-6-8-12-40(36)48(3,4)42(38)27-33)31-15-13-29(14-16-31)43-23-24-45(54-43)44-22-19-34(53-44)25-30(28-49)46(51)52/h5-27H,1-4H3,(H,51,52)
• InChIKey: WMQNQIQSGMYKLJ-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 77386317) is 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C(C#N)C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is WMQNQIQSGMYKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2S2/c1-47(2)39-11-7-5-9-35(39)37-20-17-32(26-41(37)47)50(33-18-21-38-36-10-6-8-12-40(36)48(3,4)42(38)27-33)31-15-13-29(14-16-31)43-23-24-45(54-43)44-22-19-34(53-44)25-30(28-49)46(51)52/h5-27H,1-4H3,(H,51,52).

What are the key properties of 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 736.96 g/mol, XLogP of 13.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 77386317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).