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

C60H60N2O2S2 — CID 76609697

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

3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 76609697) has the molecular formula C60H60N2O2S2 and a molecular weight of 905.29 g/mol. Its IUPAC name is 3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-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-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 76609697
• Molecular Formula: C60H60N2O2S2
• Molecular Weight: 905.29 g/mol
• Exact Mass: 904.41
• IUPAC Name: 3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CC(C)(C)C1(C(C)(C)C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C(C#N)C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C(C)(C)C)(C(C)(C)C)c3ccccc3-4)cc21
• InChI: InChI=1S/C60H60N2O2S2/c1-55(2,3)59(56(4,5)6)47-19-15-13-17-43(47)45-28-25-40(34-49(45)59)62(41-26-29-46-44-18-14-16-20-48(44)60(50(46)35-41,57(7,8)9)58(10,11)12)39-23-21-37(22-24-39)51-31-32-53(66-51)52-30-27-42(65-52)33-38(36-61)54(63)64/h13-35H,1-12H3,(H,63,64)
• InChIKey: ZSOABBOXBKDTEB-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 64.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.29
LogP ≤ 5	17.32
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-ditert-butylfluoren-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-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 76609697) is 3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-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-ditert-butylfluoren-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-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CC(C)(C)C1(C(C)(C)C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(C=C(C#N)C(=O)O)s5)s4)cc3)c3ccc4c(c3)C(C(C)(C)C)(C(C)(C)C)c3ccccc3-4)cc21.

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

The InChIKey is ZSOABBOXBKDTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60N2O2S2/c1-55(2,3)59(56(4,5)6)47-19-15-13-17-43(47)45-28-25-40(34-49(45)59)62(41-26-29-46-44-18-14-16-20-48(44)60(50(46)35-41,57(7,8)9)58(10,11)12)39-23-21-37(22-24-39)51-31-32-53(66-51)52-30-27-42(65-52)33-38(36-61)54(63)64/h13-35H,1-12H3,(H,63,64).

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

3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 905.29 g/mol, XLogP of 17.32, 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-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 76609697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).