(Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile

C33H26N4S2 — CID 155609934

About (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 155609934) has the molecular formula C33H26N4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 155609934
• Molecular Formula: C33H26N4S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.16
• IUPAC Name: (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc3c(c2)C(CCC)(CCC)c2cc(-c4cccs4)ccc2-3)c2nsnc12
• InChI: InChI=1S/C33H26N4S2/c1-4-14-33(15-5-2)28-18-21(25-11-10-23(17-24(20-34)35-3)31-32(25)37-39-36-31)8-12-26(28)27-13-9-22(19-29(27)33)30-7-6-16-38-30/h6-13,16-19H,4-5,14-15H2,1-2H3/b24-17-
• InChIKey: YZIWJYRWLWYERC-ULJHMMPZSA-N
• XLogP: 9.74
• TPSA: 53.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile (CID 155609934) is (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc3c(c2)C(CCC)(CCC)c2cc(-c4cccs4)ccc2-3)c2nsnc12.

What is the InChIKey of (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is YZIWJYRWLWYERC-ULJHMMPZSA-N. The full InChI is InChI=1S/C33H26N4S2/c1-4-14-33(15-5-2)28-18-21(25-11-10-23(17-24(20-34)35-3)31-32(25)37-39-36-31)8-12-26(28)27-13-9-22(19-29(27)33)30-7-6-16-38-30/h6-13,16-19H,4-5,14-15H2,1-2H3/b24-17-.

What are the key properties of (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 542.73 g/mol, XLogP of 9.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(9,9-dipropyl-7-thiophen-2-ylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 155609934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).